Isolated CuO plaquettes, clusters and chains: Calculation with
, 
, 
, 
, 
Phase
ΔB
ΔE
ΔA
Ds
Dq
Dt
Dt/Dq
Dt/Ds
f(Δ)
f(Δ)/f(R)
Ligands
equat.
axial
Cuprorivaite
12,590 12,501
15,760 15,446
18,530 18,414
3100 3051
1259 1250
1226 1241
0.974
0.395
0.979
0.956
oxygen
no
CuGeO3
12,570 12,439
13,970 14,209
13,970 14,324
2196 2299
1257 1244
1037 1026
0.825
0.472
0.909
1.081
oxygen
oxygen
Effenbergite
12,500 12,566
15,950 15,895
18,520 18,591
3139 3132
1250 1257
1139 1213
0.955
0.380
0.955
0.930
oxygen
no
Wesselite
12,480
12,566
16,050 15,895
18,520 18,591
3156 3132
1248 1257
1179 1213
0.945
0.374
0.944
0.920
oxygen
no
Dioptase black
12,330 12,324
14,960 15,057
17,930 17,850
2937 2940
1233 1232
1236 1218
1.003
0.421
1.019
1.013
oxygen
no
Cu6Ge6O18
12,100 12,123
14,723 14,845
17,700 17,606
2903 2904
1210 1212
1217 1198
1.006
0.419
1.020
1.017
oxygen
no
Ge-Dioptase
11,884 11,929
14,321 14,434
11,884 12,084
2046 2084
1188 1193
740 750
0.623
0.362
0.709
0.866
oxygen
H2O
Azurite (1)
11,806 12,070
16,484 14,162
16,484 15,014
−
2444
1181
1207
−
1048
0.770
0.317
0.809
1.024
OH−/ oxygen
oxygen
Azurite (2)
11,550 11,589
12,770 12,924
11,300 11,669
1789
1858
1155 1159
829 848
0.718
0.464
0.808
1.067
OH−/ oxygen
oxygen
Litidionite
11,723 11,794
14,700 14,465
13,900 13,917
2411 2397
1172 1179
851 866
0.726
0.353
0.786
0.915
oxygen
oxygen
Lammerite (1)
11,780 11,735
13,744 13,744
14,356 14,357
2331 2328
1178
1174
1006 1000
0.854
0.432
0.914
0.914
oxygen
oxygen
Lammerite (2)
11,280 11,231
12,400 12,425
10,200 10,279
1617 1639
1128 1123
746 745
0.662
0.461
0.754
1.023
oxygen
oxygen
Chalcanthite (1)
11,407 11,135
12,600 12,302
8900 8828
1442 1428
1141 1113
627 623
0.549
0.435
0.645
0.906
H2O
oxygen
Chalcanthite (2)
11,860 11,678
13,488 13,369
9735 98,108
1623 1643
1186 1168
648 648
0.547
0.399
0.644
0.875
H2O
oxygen
Dioptase green
11,508 11,491
14,398 14,094
10,700 10,325
1940 1847
1151 1149
588 587
0.511
0.303
0.619
0.801
oxygen
H2O
Conichalcite
11,400 11,119
12,195 11,922
8585 8449
1340 1339
1140 1141
645 658
0.566
0.481
0.661
0.940
OH−
oxygen
Y2BaCuO5
10,700 13,200*)
14,700 14,571
2457 2435
1070 1073
974 966
0.911
0.397
0.936
0.904
oxygen
oxygen
10,732
13,205
Cuprates (undoped): Calculation with
, 
, 
, 
, 
Phase
ΔB
ΔE
ΔA
Ds
Dq
Dt
Dt/Dq
Dt/Ds
f(Δ)
f(Δ)/f(R)
Ligands
equat.
axial
La2CuO4
14,516 14,308
17,097 16,833
13,710 13,664
2327 2313
1452 1431
880 883
0.606
0.378
0.697
0.788
oxygen
O−?
CaCuO2
13,226 13,322
15,726 15,982
21,370 21,671
3410 3476
1323 1332
1546 1554
1.169
0.453
1.173
0.994
oxygen
no
Sr0.5Ca0.5CuO2
12,581 12,744
15,565 15,494
21,452 21,026
3491 3397
1258 1274
1498 1488
1.190
0.429
1.157
0.976
oxygen
no
NdBa2Cu3O6
12,258 12,372
14,113 13,741
15,968 15,940
2546 2473
1226 1237
1157 1210
0.944
0.454
1.000
1.072
oxygen
oxygen
CuO (tenorite)
12,170 12,254
14,230 14,520
16,670 16,878
2676 2735
1217 1225
1193 1188
0.981
0.446
1.023
1.027
oxygen
oxygen
Sr2CuO2Cl2
12,097 11,838
14,839 14,756
15,887 16,021
2661 2706
1210 1184
1048 1040
0.867
0.394
0.904
0.897
oxygen
Cl−