Global instability indices of recently published crystal structures

Examples of global instability indices for recently published crystal structures based on
softBV and conventional BV parameters

Journal
name*

Issue

Page

Compound

GII(softBV)

V deviations
>0.2 / v.u.
(softBV)

GII(conv.
BV param.)

V deviations
>0.2 / v.u.
(conv. param.)

Remarks
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 :4.26
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=-120C
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=-123C
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):4.05; Unusually high diff. between BV results from both approaches; something wrong here ?; T=-120C
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=-153C
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=-120C; 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. 4.24; T=-120C
ACE 60(9) i108 Rb PbIIPVS4 0.051 -- 0.123 P:0.27 T=-120C
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=-120C
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=-120C
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)22H2O 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: 3.5
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)22H2O -- -- -- -- 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=-93C
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=-120C
ACE 60(2) i8 Er36Pt99.39Si32 -- -- -- -- param. missing
ACE 60(1) i6 Na3(V O S3) 0.082 -- 0.144 S(1):.24 T=-120C
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)

Journal
name*

Issue

Page

Compound

GII(softBV)

V deviations
>0.2 / v.u.
(softBV)

GII(conv.
BV param.)

V deviations
>0.2 / v.u.
(conv. param.)

Remarks
Short distances

ACC 61(1) i6 Ca2 N F 0.075 -- -- -- T=-173C, F(1)-F(2) dist. 2.17
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. 2.2; *=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=-73C; 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):2.37
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=-178C
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-Na2,3:3.2
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=-123C; 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=-123C; 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=-180C; 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=-180C; 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=-100C; 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=-100C; 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 800C; data in air
ACC 60(4) i37 CeIIINbV O3 0.189 Nb:-0.31 0.209 Nb:-0.33 800C; 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)

Journal
name*

Issue

Page

Compound

GII(softBV)

V deviations
>0.2 / v.u.
(softBV)

GII(conv.
BV param.)

V deviations
>0.2 / v.u.
(conv. param.)

Remarks
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. >= 2.7)
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. >= 2.38)
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 --

* Journal abbreviations:

ACB,ACC, ACE = Acta Crystallogr. B, C or E;
ZKNCS = Zeitschrift für Kristallographie-New Crystal Structures

Other abbreviations:

av. = average
conv. = conventional
dist. = distance(s)
HX = using the special parameters for judging H from X-ray refinements
ign. = ignoring
NH = treating NH4 as a monovalent pseudoatom, ignoring the related H+
occup. = occupancy
ox. state = oxidation state
pos. = position
SG = space group