name* |
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|
>0.2 / v.u. (softBV) |
BV param.) |
>0.2 / v.u. (conv. param.) |
Short distances |
| ACE | 61(5) | i76 | CeIII4(Si2 O7)2 | 0.138 | O12:-.30 | 0.134 | Ce1:-.20; O12:-.30 | T=153K |
| ACE | 61(5) | i73 | Ce5 Au0.43 Ge3.57 | -- | -- | -- | -- | param. missing |
| ACE | 61(5) | i70 | (NH4)3[Sb2I9] | 0.106 | -- | -- | -- | NH (H missing); T=223K; conv. param. missing |
| ACE | 61(5) | i67 | K3Fe3(As O4)4 | 0.254 | K2:-0.41; K4:-0.43; K5:-.34; K6:.62; | 0.346 | K1:.35; K2:-.47; K3:.40; K4:-.49; K5:-.38; K6:.91; | K distribution model questionable |
| ACE | 61(4) | i64 | (N H4)2 [Ni (H2 P2 O7)2 (H2 O)2] | 0.161 | O3,6:-.34,-.36; | 0.343 | O1:-0.30; O2,7,8:.36,.31,.80; H2,7,81,82:.41,.44;.48,.44; NH1:-.21 | Hx, NH ignoring H11-H14 |
| ACE | 61(4) | i61 | (N H4)2 [Co (H2 P2 O7)2 (H2 O)2] | 0.166 | O3,6:-.34,-.37; O8:.21 | 0.358 | O1:-0.29; O2,7,8:.37,.34,.86; H2,7,81,82:.41,.49;.46,.47; NH1:-.24 | Hx, NH ignoring H11-H14 |
| ACE | 61(4) | i58 | Cs2 ThIV Si6 O15 | 0.139 | Th:-.21; Cs1,2: -.26, -0.21; O7,11,13:-.22,-.22, -.21 | 0.142 | Th:.26; Cs1,2: -.31, -0.26; Si1,5:.22,.22 | T=193K; short dist.Cs1-Cs2 :4.26Å |
| ACE | 61(4) | i55 | K2 Se O4 Te (O H)6 | 0.092 | -- | 0.339 | O1,2:.33,.45; H1-3: .56,.66,..38 | Hx |
| ACE | 61(4) | i52 | (N H4) [Co (H2 O)6] (P O4) | (0.507) | BV of Co,P ok | 1.469 | BV of Co,P ok | Hx, NH ignoring H1-H3; O-Hx bonds too short |
| ACE | 61(4) | i49 | K8 [W O4 (S O4)6] | 0.108 | O(7):.27; K(1):.22 | 0.126 | O6,7,13: .21,.22,-0.22; K1:.31 | T=120K |
| ACE | 61(4) | i46 | Ca0.31Fe2Mg Na0.38O12P3 | 0.094 | O(2):-.21 | 0.140 | Mg(1):-.32; Na(1):-0.22; O(2):-.20 | -- |
| ACE | 61(3) | i44 | Rb3CoCl4NO3 | 0.115 | -- | 0.149 | Rb1:.33 | ignoring missing N(V)-Cl param. |
| ACE | 61(3) | i41 | CeIIIOH(SO4) | 0.086 | -- | 0.44 | O5:.85; H5:.93 | Hx |
| ACE | 61(3) | i38 | NH4Cl O2 | 0.099 | -- | 0.132 | -- | NH (ignoring H), T=150K |
| ACE | 61(3) | i35 | K6H2[Ti W11Co O40] *13H4O | (0.863) | Ti1:.31; Co1:.36; O1:.61; O3,4:-.24,-.42; O5,6:-1.85,-1.97 | (0.901) | W1:.24; Ti1:0.73; Co1:.24; K2:.36; O1:.69; O4:-0.43; O5,6:-1.85;-2 | all H missing |
| ACE | 61(3) | i32 | (N H4)2Zn(H2P2O7)2 *2H2O | 0.152 | O3:-.32; O6:-.33; O8:.21 | 0.359 | O1:-.24; O2,H2:.42,.43; O7,H7:.36,.47; O8,H81,H82:.84,.50,.45; NH1:-.24 | NH (ignoring H11-H14); Hx |
| ACE | 61(3) | i28 | Na2(NH4)7 [La(W5O18)2] .16H2O | (0.793) | O2,8,10,12,14,15,17:-.2-(-.29);O1W-8W:-1.45-1.87 | (0.800) | O1,4,6,8,12,14,17:-.2-(-.29);O1W-8W:-1.36-2; Na1:.30;NH2:-.27 | NH; all H missing, cation BVS ok; T=20K |
| ACE | 61(3) | i26 | K2 Na [CoIII (C N)6] | -- | -- | -- | -- | param. missing |
| ACE | 61(3) | i23 | Ba Eu1.8 La0.2 Zn O5 | 0.291 | La .58; Ba-.49 | 0.497 | Eu .30; La 1.1; Ba-.80 | -- |
| ACE | 61(3) | i20 | K4 ((Ta5)4 (P S4)4 (S2)2 (S)4) | 0.249 | S5,6,16,18:.61,.45,.43,.52; S7,9,20,23,24:-.29,-.41,-.55,-.28,-.29 S10,21:.26,.21; K1:.24 | 0.673 | Ta1,2,3: 1.6,1.8,1.7; ... | assuming ox. state S5,6,16,18=-1; |
| ACE | 61(2) | i18 | Te4 [Ga2Cl7]2 | (0.073) | (Cl(4):.20) | (0.187) | (Te(1):-.35;Te(2):-.38) | param for Te42+-Cl missing; values in parentheses from TeIV-Cl param. & ox. state 0.5 for both Te |
| ACE | 61(2) | i15 | Cs Yb Se2 | 0.179 | Cs:.24 | 0.229 | Cs:.33, Yb:-.21 | Cs-Cs dist 4.15A; T=-120°C |
| ACE | 61(2) | i12 | Al10 Ce Ru2 | -- | -- | -- | -- | param. missing (intermetallic) |
| ACE | 61(2) | i9 | Hg2 Ge Se4 | 0.093 | -- | 0.351 | Hg(1):.41, Hg(2):.48;Ge:-.25 | T=-123°C |
| ACE | 61(1) | i6 | Cs (VIII (PV2S7)) | 0.231 | S(4):.39; V:-.36; Cs:.25 | 0.215 | P:.27; S(4):.39; Cs:.23 | -- |
| ACE | 61(1) | i3 | SmIII Na IrV O6 | 0.256 | Na:.47, Ir:.33, O(2):.21 | 0.325 | Sm:-.21; Na:.69; Ir:.22; O(2):.25 | -- |
| ACE | 61(1) | i1 | La Fe Ge3 | -- | -- | -- | -- | param. missing |
| ACE | 60(12) | i149 | Ga [B2P2O7(O H)5] | -- | Ga:.35; P:-.15; B:.26 | -- | Ga:.38; P:-.29; B:.30 | all H missing; BV mismatch for cations given |
| ACE | 60(12) | i147 | Cs3 (Ta S4) | 0.439 | Cs(2):-.23; Ta:-.91; S(1):-.38; S(2):-.31 | 0.844 | Cs(2):-.27; Ta:+1.83; S(1-3):.31,.44,.73 | Cs(1)-Cs(2):4.05Å; Unusually high diff. between BV results from both approaches; something wrong here ?; T=-120°C |
| ACE | 60(12) | i145 | Ce2 Ru3 Al15 | -- | -- | -- | -- | param. missing (intermetallic) |
| ACE | 60(11) | i142 | [EuIII2(S O4)3 (H2 O)8] | 0.153(HX) | Eu:.35; O(1-4): .22-.27; O(12):-.23; O(22):-.28 | 0.547 | Eu: 0.34; O(1-4): .90-1.01; H(11-42):.50-.57 | T=-153°C |
| ACE | 60(11) | i139 | FeII3FeIII4(As O4)6 | 0.086 | -- | 0.078 | -- | Fe(1,3)III |
| ACE | 60(11) | i136 | (N H4)2 [W S4] | 0.095(NH) | NH(1):.20 | -- | -- | conv. param. missing |
| ACE | 60(11) | i134 | CeIII(B3 O6) | 0.094 | -- | .123 | -- | -- |
| ACE | 60(11) | i131 | EuIII(B3 O6) | 0.142 | Eu:.29 | .091 | -- | SG I2/a missing in cif |
| ACE | 60(11) | i127 | [Pb2 (B5 O9) Br] | 0.115 | Br(2):.28; B(4):.20 | 0.188 | Pb(1):.31; Br(1):0.28; Br(2):0.57 | -- |
| ACE | 60(10) | i124 | Sr C N2 | -- | -- | 0.556 | N:.84, C:-.47 | param. missing; |
| ACE | 60(10) | i120 | Ba38 N18 (In5)2 (In8) | -- | -- | -- | -- | param. missing; Zintl compound (In polyanions) |
| ACE | 60(9) | i118 | Rb HoIII2 CuI3 S5 | 0.099 | -- | 0.200 | Rb:.27; Ho:.26; S(2):.29; S(3):.24 | T=-120°C; Rb-Rb dist. 3.95A |
| ACE | 60(9) | i116 | K Sn4 (P O4)3 | 0.149 | K:.41 | -- | -- | K or O(4) pos. doubtful; constrained refinement ? conv. BV param. missing |
| ACE | 60(9) | i114 | (NH4)2[Co(H2O)6] (S O4)2 | 0.147(NH,HX) | O(1-3):.24-.28; O7:-.20 | 0.534(NH) | O(1-3):.91-.99; H(1A-3B):0.52-.61 | softBV(H1A-3B) as HX |
| ACE | 60(9) | i111 | Cs2 BiIII2 Zn Se5 | 0.155 | Cs(2):.31;Zn:-.29 | 0.245 | Cs(2):.35; Bi(1,2):.32,.23;Se(1,2,5):.37,.26,.27 | short Cs-Cs dist. 4.24Å; T=-120°C |
| ACE | 60(9) | i108 | Rb PbIIPVS4 | 0.051 | -- | 0.123 | P:0.27 | T=-120°C |
| ACE | 60(8) | i105 | (N H4)4 Li2 [V10O28]·10H2O | 0.22(NH,HX) | V1-5:.20-.44; O11-14:-.27-(-.35);O1:.65;O2:.34; O3:.29;OW(1,4,5):.23-.30 | 0.469(NH) | OW1-5:0.80-1.15; H1-10: .44-.62 | softBV: H1-10 as HX |
| ACE | 60(8) | i102 | Li Yb (P O3)4 | 0.122 | O4:.24 | 0.128 | O1:-.21 | -- |
| ACE | 60(8) | i100 | K4[TaII6Cl12]Cl6 | (0.095) | -- | -- | -- | softBV param. for Ta(7/3+)-Cl based on this structure; conv BV param. missing |
| ACE | 60(8) | i97 | K2.4(H3O)0.6P O4W12O36 | 0.136 (excl. O(5)) |
-- | 0.129 (excl. O(5)) |
W:.24 | Hall SG is -P 4bc 2bc 3 3H bonded to O(5) missing; |
| ACE | 60(8) | i95 | Rb Gd2 CuI S4 | 0.143 | Rb:.23 | 0.289 | Rb:.40, S1:.28, S2:.35, S3:-.32 | T=-120°C |
| ACE | 60(8) | i93 | Cr0(CO)6 | (0.008) | -- | (0.157) | -- | Cr(0) treated as neutral |
| ACE | 60(8) | i91 | K2TaIVCl6 | -- | K:-.12 | -- | K:-.23 | param. missing Ta(4)-Cl(-1) |
| ACE | 60(8) | i89 | CuISmIII3Se6 | -- | -- | 0.262 | Sm(3,4):.40-.41; Se3,5:.32-.34; Se4:-.38; Se(7).25 | softBV param. missing Sm(3)-Se(-2); Se22-: Se(3)-(3) & Se(5)-(5); T=-120°C |
| ACE | 60(7) | i86 | Na8(PtIVW6O24)·26H2O | (1.11) | Pt:.36;W(1-3):-.27-(-.16); Na(1-4):.03-(.10) | (1.10) | Pt:.23;W(1-3):-.19-(-.05); Na(1-4):.06-(.16) | all 26 H missing; BV deviations for O not listed |
| ACE | 60(7) | i84 | NH4FeIIH(SO4)2·2H2O | 0.287 (NH; HX) |
O(5):.67; HX(5a):.30; O(1):-.45 | 0.834 (NH) | O(5):2.02; H(5a):1.32; H(5b):0.87; O(1):-.56 | NH4 as NH+1, eliminating H(1A)-(1D); 1H (at O(1)) missing ; O(5)-H(5a,b) dist. too short |
| ACE | 60(7) | i82 | Ce Cd0.66Sb2 | -- | -- | -- | -- | param. missing |
| ACE | 60(7) | i80 | NH4CrIII(H2O)6(SO4)2 (H2O)6 | 0.221(NH,HX) | O1:-.29; O2:-0.26; O3:.46; O4:.35 | 0.769(NH) | NH1:-0.27; O3:1.31; H3A:.77; H3B:.61; O4:1.69; H4A:.98; H4B:.68 | O-H dist. too short |
| ACE | 60(7) | i77 | Na Mg4(AsVO4)3 | 0.119 | Na:.31 | 0.149 | Na:.33 | -- |
| ACE | 60(6) | i74 | K3 BiIII2 (AsV O4)3 | 0.108 | -- | 0.147 | K(1):0.25; K(2):0.28 | K-K: 3.5Å |
| ACE | 60(6) | i72 | Na3YIII Cl6 | 0.059 | -- | 0.165 | Y:0.28; Na(1):-0.27 | -- |
| ACE | 60(6) | i69 | EuII Br I | 0.052 | -- | 0.082 | -- | -- |
| ACE | 60(5) | i66 | K2CoII(HPO3)2·2H2O | -- | -- | -- | -- | param. missing: H-P(III) |
| ACE | 60(5) | i64 | CePdIn | -- | -- | -- | -- | param. missing (intermetallic) |
| ACE | 60(5) | i61 | LaIII2[H2PtIVMo6O24].16H2O | (1.1) cations 0.186 |
Pt:+.39 | (1.1) cations 0.166 |
Pt:+.25 La:+.21 | all H missing |
| ACE | 60(4) | i58 | Ba3 VIII4 (PV O4)6 | 0.094 | Ba(2):-.26 | 0.250 | Ba(1):-.47; Ba(2):-.55 | -- |
| ACE | 60(4) | i55 | Na6 [H2 PtIV WVI6 O24]*22H2 O | -- | -- | -- | -- | H missing |
| ACE | 60(4) | i52 | Rb MnII6 (AsV2 O7)2 (AsV3 O10) | 0.118 | O(7):0.24; O(13):0.28 | 0.112 | -- | -- |
| ACE | 60(4) | i50 | K Ca F (CO3) | 0.086 | -- | 0.136 | K:0.27 | O-O dist. 2.22A |
| ACE | 60(3) | i47 | [(NH4)I2(MoVI4O13)]n | 0.104 | NH1:0.25 | 0.099 | NH1: 0.31 | (NH4)cation shortest NH-NH: 3.66A |
| ACE | 60(3) | i45 | Na (UIV F5)* H2 O | -- | -- | -- | -- | param. + 1H (at O1) missing |
| ACE | 60(3) | i42 | Cs3 HfIV2 (PV2 S7)2 (PV S4) | 0.113 | S1:-0.25;S4:0.28 S15:0.24;S18:-0.28 |
0.149 | Hf2:-0.22;P1:0.33; P3:0.34;P5:0.32 |
shortest S-S: 3.03A;T=-93°C |
| ACE | 60(3) | i40 | HgII (OH) ClV O3 | 0.070(HX) [0.087(H)] |
-- | 0.275 | O1:.58 H:.21 | -- |
| ACE | 60(3) | i37 | (N H4) [Fe4 S3 (N O)7]*H2O | -- | -- | -- | -- | params. missing |
| ACE | 60(3) | i33 | Na5.5[H2.5PtIVW6O24]*17H2O | -- | Pt:.39 | -- | Pt:.24; Na1:.25; | 36.5 H missing; cation BVS o.k. except those indicated |
| ACE | 60(3) | i31 | [Cu (H2 O)6] (Cl O4)2*2H2O | 0.203(HX) [.373(H)]] |
Cl1:-.53; O1,3-7:-.24-(.35) [Cl1:-.53;O1:-.20; O5-8:+.28-(.76); H5A,5-8A,8:.21-(.29)] |
0.669 | Cl1:-0.87; O5-8:.66-(1.20); H5A,5-8A,8:.51-(.66) | -- |
| ACE | 60(3) | i28 | CsLaIII(PVO3)4 | 0.150 | O(2):0.23; O(7):0.24; O10:0.30 | 0.159 | La(1):0.36; Cs(1):-0.22; O(2,5,10):.21, -0.20, -.27; | -- |
| ACE | 60(2) | i25 | Hg Zn(AsVO4)(O H) | 0.147(HX) | O(4):0.35 | 0.460 | O(4):.99; H:.81 | -- |
| ACE | 60(2) | i22 | K4[Na (H2O)6][H V10O28](H2O)4 | -- | >V(1-5):.29-.52; K(1,2):-.04;-.14; Na:.20 | -- | V(1-5):-.03-(.05); K(1,2):-.01;-.21; Na:.33 | all H missing |
| ACE | 60(2) | i18 | Li MnIII,IV2 O4 | 0.063 | -- | 0.086 | -- | ordering of ox. states of Mn(1-5): 3, 3.5, 3, 4, 4 |
| ACE | 60(2) | i15 | Ca K (P3O9) | 0.118 | O(2):.23 | 0.125 | Ca:.24 | -- |
| ACE | 60(2) | i12 | La (NIIIO2)3 | 0.093 | -- | 0.203 | La:.26; N:-.27 | -- |
| ACE | 60(2) | i12 | La (NIIIO2)3 | 0.093 | -- | 0.203 | La:.26; N:-.27 | -- |
| ACE | 60(2) | i10 | Rb2(W S4) | -- | Rb(1,2):.18,-.06 | 0.442 | W:.91; Rb(1,2):.26,-.24; S(1):.42 | softBV param. missing W(VI)-S; T=-120°C |
| ACE | 60(2) | i8 | Er36Pt99.39Si32 | -- | -- | -- | -- | param. missing |
| ACE | 60(1) | i6 | Na3(V O S3) | 0.082 | -- | 0.144 | S(1):.24 | T=-120°C |
| ACE | 60(1) | i3 | K2Ni(H2P2O7)2.2H2O | 0.240(HX) | O(3,6):-.37;+.40; O(4,7):+.36,-.32; O(1W):.47 | 0.665 | O(4):.84; O(6):.98; O(1W):1.56; H(4,6).93,92; H(1W,2W):.72,.82 | H pos. unreliable |
| ACE | 60(1) | i1 | Na4Ni5[(As0.73P0.27)O4]2[(As0.59P1.41)O7]2 | 0.520 | Ni(2):-.24; As(1,2,3):1.51,1.29,0.38; P(1,2,3):-.45,-.58,-1.18; O(11).28 | 0.603 | Ni(2):-.28; As(1,2,3):1.78,1.43,0.38; P(1,2,3):-.48,-.71,-1.42; O(11).22 | high mismatch by mixed occupancies As(i)-P(i) |
name* |
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|
|
|
>0.2 / v.u. (softBV) |
BV param.) |
>0.2 / v.u. (conv. param.) |
Short distances |
ACC | 61(1) | i6 | Ca2 N F | 0.075 | -- | -- | -- | T=-173°C, F(1)-F(2) dist. 2.17Å | ACC | 61(1) | i3 | K4[UVI(CO3)2O2(OI2)].2.5H2O | (0.135)* | K1:.22;O(7):-0.28; OI(9):-.21; O1W-3W:-1.63-(-1.77) | (0.188)* | U1:.38; K1:.42; O5:0.22; O6:.20; O7:-.22;OI9:-.22; O1W-3W:-1.71-(-1.87) | H missing; short OII-OII dist. 2.2Å; *=excluding BVS of O1W-O3W; | ACC | 61(1) | i1 | Ag3 RuV O3 | 0.044 | -- | 0.090 | Ru:.20 | -- |
| ACC | 60(12) | i120 | GdIII Al O3 | 0.059 | -- | 0.127 | Al:-.22 | -- |
| ACC | 60(12) | i117 | \n-DyIII B O3 | 0.059 | -- | 0.108 | -- | T=-73°C; synthesised at 3GPa, 1323K |
| ACC | 60(12) | i113 _I | K2[H Cr2 As O10] | 0.144 | O(4):.28; O(7):.33 | 0.112 | K(1):.29 | Phase II; P31 |
| ACC | 60(12) | i113 _II | K2[H Cr2 As O10] | 0.138 | O(4):.30; O(7):.29 | 0.106 | K(1):.30 | Phase II; P32 |
| ACC | 60(11) | i110 | Ce2 (Si O4) Se | 0.186 | Se:-.42 | 0.232 | Se:-.51 | -- |
| ACC | 60(11) | i110 | Ce2 (Si O4) Te | -- | -- | 0.976 | Ce(1,2):-0.92,-0.91; Te:-2; Si:-.20 | param. missing |
| ACC | 60(11) | i107 | beta-TlI2 S O4 | 0.066 | -- | 0.226 | Tl(1):-.31, O(1):-.38 | O(2)-O(3):2.37Å |
| ACC | 60(11) | i104 | [PrIII Fe (C N)6 (H2O)2] , H2O | -- | -- | -- | -- | param. missing |
| ACC | 60(11) | i101 | Ca Ag2 (SCN)4, 2H20 | -- | -- | -- | -- | param. missing |
| ACC | 60(10) | i97_I | Ca (S-IISVI O3) (H2 O)6 | 0.250(HX) | O2:-.30; O(4-9):.32-.50; HX(52):.20; HX(62):.22 | -- | -- | conv. param. missing |
| ACC | 60(10) | i97_I | Sr (S-IISVI O3) (H2 O)5 | 0.189(HX) | O(4-7):.29-.42; O(8):-.27; HX(41):.21; HX(51):.29 | -- | -- | conv. param. missing |
| ACC | 60(9) | i94 | Mg7 (As O4)2 (H As O4)4 | 0.213(HX) | Mg(1):-.21; O(4):.38; O(11):0.70; HX(2):.34 | 0.499 | Mg(1):-.22; O(4):.62; O(11):1.50; H(1):0.58; H(2):1.45 | dist. H(2)-O(11) too short. |
| ACC | 60(9) | i91 _I | Sr Nb O2.07N0.93 | 0.104 | -- | 0.211 | N(1):-.34; N(2):-.32 | RT data |
| ACC | 60(9) | i91 _II | Sr Nb O2.07N0.93 | 0.127 | Sr:.25 | 0.264 | N(1):-.33; N(2):-.52 | T=1.5K |
| ACC | 60(9) | i89 | Ce2(CrO4)4.2H2O | 0.294(HX) | Ce(2):.21, O(1):-.24, OW17,18:1.00,.85, HX(1-3):.25-.45 | 0.888 | Ce(1,2):-.41-(-.46); O(1):-.29; OW(17,18):2.6,2.5; H(1-4):1.19-1.76 | O-H too short |
| ACC | 60(9) | i84_I | Cs Sc (H AsVO4)2 | 0.200(HX) | O(2):.23, O(8):.70, HX(8):.47 | 0.598 | O(2):0.55, O(7,8):-.20,+1.86, O(12):.38, H(2,8,12):.58,1.79,.48 | alpha-phase, tricl.; Cs-Cs 4.23 |
| ACC | 60(9) | i84_II | Cs Sc (H AsVO4)2 | 0.133(HX) | O(4,8):.33,.27 | 0.379 | O(4,8):.80,.52, H(1,2):.78,.67 | beta-phase, monocl.; Cs-Cs 4.32 |
| ACC | 60(9) | i79_I | K Sc (H AsVO4)2 | 0.167(HX) | O(4):.38, HX:.24 | 0.567 | O(4):1.08, H:1.16 | O(4)-H too short, otherwise ok |
| ACC | 60(9) | i79_II | Rb Sc AsV2 O7 | 0.084 | -- | 0.095 | -- | -- |
| ACC | 60(8) | i76 | Li Mo O2 (As O4) | 0.087 | -- | 0.099 | Mo2:-.21; O(11):-.25 | -- |
| ACC | 60(8) | i73 | Li H2 (P O2) | -- | -- | -- | -- | P-H params missing |
| ACC | 60(8) | i71 | -- | -- | -- | -- | -- | ox. states unclear Fe(III)-S ? |
| ACC | 60(7) | i69 | Rb3B3O6 | 0.156 | O(1):-.27 | 0.103 | -- | -- |
| ACC | 60(7) | i66 | Li3.24V6O13 | 0.160 | V(2):.28; V(3):.23; O(2).26; O(3):.22 | 0.180 | V(2):.31; V(3):.26; O(2).28; Li(1):.23; Li(3):.24 | using VIV-O params and Videal(V)=3.79; T=-178°C |
| ACC | 60(7) | i63 _I | Cs2Ni Ag2(SCN)6.2(H2O) | -- | -- | -- | -- | param. missing |
| ACC | 60(7) | i63 _II | Cs Ni 2(SCN)3 | -- | -- | 0.242 | Cs:.42; Ni(2):-0.22; S(1):-.27; C1:-0.30; N(1):-0.22; C(2):-.32; C(3):-0.31; N(3):-0.22 | param. missing |
| ACC | 60(6) | i61 | Cs2Mo15S19 | (0.264) | Cs:.63; S1:.27; S4:-.24; (av.Mo:-0.06) | 1.05 | Cs:1.04; (av.Mo:1.16) S1-5:.58-(1.55) | Mo-Mo bonds; assuming V(id,Mo(1,3))=2.5; V(id,Mo(2))=2 |
| ACC | 60(5) | i59 | Sr CoIII,IVO2.64 | 0.233 | av.Co:-0.37 | 0.427 | av.Co:-0.70 | .72 CoIII + .28 CoIV |
| ACC | 60(5) | i56 | Na6Mg2(V2O7) (VO4)2 | 0.109 | V3:-0.29; Mg1:-0.22 | 0.120 | V3:-0.25; O7:-0.23 | Mg1-Na4,Mg2-Na2,3:3.2Å |
| ACC | 60(5) | i53 | KH2PO2 | -- | -- | -- | -- | param. missing H-P |
| ACC | 60(4) | i50 | K Gd (PO3)4 | 0.131 | OE31:-.21 | 0.142 | Gd:.23; K:-.26 | -- |
| ACC | 60(4) | i47 | [Sn Cl4 (H2 O)2] 2 H2O | -- | -- | -- | -- | T=-123°C; data_II; 8 H missing |
| ACC | 60(4) | i47 | [Sn Cl4 (H2 O)2] H2O | 0.186(HX) | O1:0.45; O2:.37 | ((0.58)) | O1-3:1.0-1.17; H1-6:.28-.55 | T=-123°C; data_I; missing conv. BV param. for H-Cl ignored |
| ACC | 60(4) | i43 | Mg3 (VV10O28) 28(H2 O) | 0.262(HX) 0.359(H) | V1-10:.30-.49; O1-4:-.34-(-.42); O12-14:.29-.65; O15-18:-.32-(-.36); O26-37:.21-.67; O42,45-46,52:.21-.46; O53,55A-B,56A-B:-.46-(-1.10); 4H:-.20-(-.37); 2H:.23,.26 | -- | BVS for V1-10 nearly perfect (constrained?) | T=-180°C; data_II; H for 2 H2O missing; 127 atoms / asym. unit |
| ACC | 60(4) | i43 | Mg2 Na2 (VV10O28) 20(H2 O) | 0.39(HX) 0.64(H) | V1:.36; V2:.38; V3:.28; V4:.31; V5:.50 O1-4:-.36-(-.40); O12-13:.30; O14:.65; O15:.74; HX:.02-.41 O15-24:.38-.86 | 1.23 | BVS for non-H cations ok | T=-180°C; data_I |
| ACC | 60(4) | i40 | Cs2[CrIIICl5 (H2O)] | (0.60) | O:-1.5 | (0.67) | Cs1:0.33; Cl2:-0.21; O:-1.60 | data_II; T=-100°C; H missing; Assuming H at 0,0.9531,0.3433 --> softBV-GII=0.087 |
| ACC | 60(4) | i40 | Rb2[CrIIICl5 (H2O)] | 0.264 | O:0.65; HX:0.33 | -- | -- | data_I; T=-100°C; conv. param missing; GII=0.058 for optimized H pos.: .963 .173 0.434 |
| ACC | 60(4) | i37 | CeIIINbV O3 | 0.223 | Nb:-0.36 | 0.229 | Nb:-0.38 | 800°C; data in air |
| ACC | 60(4) | i37 | CeIIINbV O3 | 0.189 | Nb:-0.31 | 0.209 | Nb:-0.33 | 800°C; data in vacuum; after correction of wrong Hall SG |
| ACC | 60(4) | i33 | KFeII3(Al0.26 FeIII0.76 Si3) O10 (OH)2 | (0.48) | Si:-0.49; Fe3:1.42; Al:0.42; K:-0.26 | (0.66) | Si:-0.52; Fe3:2.01; Al:0.44; K:-0.50; O4:0.24 | RT data; BV mismatch of Si-Fe3-Al by mixed occup. |
| ACC | 60(3) | i27 | Ba [Fe (C N)5 (N O)] , 3H2 O | -- | -- | -- | -- | param. missing; too many indep. atoms |
| ACC | 60(3) | i25 | Rb6 Na2 [(U O2) (C O3)3]2 (H2 O) | (0.58) | U:0.29; O2:0.27; (O5:-1.68) | (0.55) | (O5:-1.64) | no H in model, O(5) is H2O |
| ACC | 60(3) | i23 | Eu4O I6 | -- | -- | 0.184 | Eu1:-.23; Eu2:.23; I2: .23 | softBV param. missing Eu(2)-I |
| ACC | 60(2) | i20 | beta-Zn(P O3) | 0.125 | O5:.25, O11:.20, O12:.21 | 0.128 | O5:0.23 | -- |
| ACC | 60(2) | i17 | Cs2(CrVI4O13) | 0.172 | Cs1:.20, O4:.39, O7:.37, O10:.35 | 0.127 | Cs1:.26, O2:-.22 | -- |
| ACC | 60(2) | i14 | InIII1.06HoIII0.94GeIV2O7 | 0.495 | In:-.80, Ge:.91, O2:.24, O4:.37 | 0.512 | In:-.75, Ge:.98, O2:.25, O4:.45 | powder data; probably inaccurate |
| ACC | 60(2) | i11 | K4 [VIVS(PVS4)2] | 0.129 | 0.140 | K3:.22 K4:.21 P1:.30 P2:.23 | -- | |
| ACC | 60(1) | i9 | K2 [V F5 (H2 O)] | 0.120(HX) | O(1):.27 | (0.317) | O1:+0.78 | conv. param. for H-F missing |
| ACC | 60(1) | i7 | U Co Al4 | -- | -- | -- | -- | no param. for aluminides |
| ACC | 60(1) | i3 | (NH4)4Cd(HSeIVO3)2(SeVIO4)2 | 0.077(H(9) as HX); 0.124(H(9) as H) | O(7):+.21 (with H(9) as H:+.38) | 0.190 | O(7):+0.50; H(9):0.41 | NH4 as NH+1 & eliminating H1-H8 |
| ACC | 60(1) | i1 | Pb4.6Bi0.4Ca2.6Na2.4(PO4)6 | 0.379; ign. Pb1, Bi2:0.099 | Pb(1) +0.68; Bi(2) -0.95 | 0.421; ign. Pb1, Bi2:0.109 | Pb(1) +0.65; Bi(2) -1.12 | Mixed crystal, low occup. for Pb(1), Bi(2) |
name* |
|
|
|
|
>0.2 / v.u. (softBV) |
BV param.) |
>0.2 / v.u. (conv. param.) |
Short distances |
| ZKNCS | 219(2) | 97(409758) | TlI2(MoII6Br8)Br6 | 0.216 | Br(2):.29; Br(3):-.32; Tl(2):.25 | 0.749 | Mo:1.18; Br(1):.88; Br(2):1.00; Tl(2):.42 | conv. BV param. for Mo-Br valence state insensitive |
| ZKNCS | 219(2) | 95(409766) | Cs2[CrIIICl5(H2O)] | 0.202(HX) | O(1):.44; HX(1):0.22 | 0.503 | Cs(1):.26;Cl(1):-0.21; O(1):1.22;H(1):.40 | softBV:O-H in H2O too short, otherwise ok; conv BV: ign. missing param. for H-Cl (dist. >= 2.7Å) |
| ZKNCS | 219(2) | 93(409765) | Rb2[CrIIICl5(H2O)] | 0.174(HX) | HX(1):.22; O(1):.43 | 0.492 | O(1):1.28; H(1):.42; Rb(1):.21 | softBV:O-H in H2O too short, otherwise ok; conv BV: ign. missing param. for H-Cl (dist. >= 2.38Å) |
| ZKNCS | 219(2) | 91(409779) | BiIII5O7NVO3 | 0.144 | N(1):-.36; O(9):-0.27; O(10):-0.20 | 0.236 | O(1):.28; O(3):.33; O(7):0.24; N(1):-.36; O(8):-.27; O(9):-.44; O(10):-.35 | param. missing |
| ZKNCS | 219(2) | 89(409775) | Nb2O3(SO4)2 · 0.25H2O | 0.134(ign. O(9)) | O(9):-1.94; O(6):-0.26; O(8):-.24 | 0.120(ign. O(9)) | O(9):-2.0; O(6):-0.25; O(8):-.21 | missing H at O(9) form O...H bonds to O(6) and O(8) |
| ZKNCS | 219(2) | 87(409778) | La5Pb3I | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(2) | 85(409772) | Sr Ge1.20Si0.80 | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(2) | 85(409771) | Ca Si1.20Zn0.80 | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(2) | 83(409770) | Sr2Li0.94Mg1.06Ge3 | -- | -- | -- | -- | param. missing; Zintl compound (Ge polyanion) |
| ZKNCS | 219(2) | 83(409769) | EuII2Li1.16Mg0.84Ge3 | -- | -- | -- | -- | param. missing; Zintl compound (Ge polyanion) |
| ZKNCS | 219(2) | 81(409768) | YbII LiGe2 | -- | -- | -- | -- | param. missing; Zintl compound (Ge polyanion) |
| ZKNCS | 219(2) | 79(409767) | EuII2 LiGe3 | -- | -- | -- | -- | param. missing; Zintl compound (Ge polyanion) |
| ZKNCS | 219(2) | 77(409777) | Sm4 Ni6 Al23 | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(2) | 75(409776) | Sm Ni Al4 | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(1) | 11(409761) | La10B9C12 | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(1) | 9(409760) | [N(CH3)4]2[PdCl4] | -- | -- | -- | -- | param. missing |
| ZKNCS | 219(1) | 7(409759) | TlI3 PdII Br5 | 0.059 | -- | 0.123 | Tl(2):.20 | -- |
| ZKNCS | 219(1) | 5(409757) | Ca2FeIII1.66VIII0.34O5 | 0.130 | Fe(2):-.25 | 0.111 | O1:-.22 | -- |
| ZKNCS | 219(1) | 3(409756) | ZrBi | -- | -- | -- | -- | param. missing (intermetallic) |
| ZKNCS | 219(1) | 1(409736) | NaCs[B4O5(OH)4].4H2O | 0.102(HX) [0.292(H)] |
O(8):.22; O(12):.262 | 0.572 | O(6-13):.54-.11; H(6-13B):.48-.74 | -- |