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Since it was first discovered that the main component of the mineral phase of bone, dentine and enamel is made from non-stoichiometric hydroxyl­apatite [Ca10(PO4)6(OH)2; OHAp], many successful efforts have been made to characterize its structure physico-chemically and to use it as a biomaterial for tissue repair and reconstruction. For the latter, it has been suggested that the biomimetic features of OHAp can be improved by vacancies and ionic substitutions, as typically found in natural bone tissues. In the present work, this line of thought has been followed, and the structural and electrostatic potential features of the (001) and (010) surfaces of OHAp and defective type A, type B and type AB carbonated hydroxyl­apatite (COHAp) have been studied using ab initio quantum mechanics at the DFT/B3LYP level. The results are in good agreement with previous experimental and preliminary theoretical work. They provide a deep analysis of the modulation of OHAp features caused by carbonate substitutions, and extend the current knowledge of the structural and surface properties of apatites.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160057671601390X/po5081sup1.cif
Contains datablocks global, cohap_001_a-surf_na2, ohap_001_3l, cohap_001_ab-surf_na2, cohap_001_a-surf_na6, cohap_001_b-surf_na2, cohap_001_b-surf_na6, ohap_010_3l, cohap_010_ab-surf_na2, cohap_010_a-surf_na2, cohap_010_a-surf_na6, cohap_010_b-surf_na2, cohap_010_b-surf_na6

Computing details top

For all compounds, program(s) used to solve structure: CRYSTAL14; program(s) used to refine structure: CRYSTAL14.

(ohap_001_3l) top
Crystal data top
H24O96P18Ca30c = 25.0000 (1) Å
Trigonal, P3T = 0 K
a = 9.3304 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a stoichiometric hydroxylapatite (001) surface (2D) model. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Ca10.66670.33330.8737
Ca20.74630.99120.8202
Ca50.66670.33330.7487
Ca60.33330.66670.7496
Ca70.24630.98990.6827
Ca100.33330.66670.6098
Ca110.66670.33330.6123
Ca120.75560.00850.5419
Ca150.66670.33330.4730
Ca160.33330.66670.4722
Ca170.24620.99170.4033
Ca200.33330.66670.3335
Ca210.66670.33330.3353
Ca220.75710.01200.2614
Ca250.66670.33330.1963
Ca260.33330.66670.1980
Ca270.23670.00320.1238
Ca300.33330.66670.0743
H10.00000.00000.8375
H20.00000.00000.7230
H30.00000.00000.5941
H40.00000.00000.4517
H50.00000.00000.3193
H60.00000.00000.1973
O10.74240.76900.8672
O40.00000.00000.7986
O50.72500.53720.8136
O80.47100.48150.8605
O110.57820.69560.7825
O140.31540.24940.7293
O170.00000.00000.6838
O180.31710.48220.6793
O210.58300.46540.6850
O240.34920.25670.6302
O270.65120.74040.5940
O300.00000.00000.5552
O310.67690.51610.5431
O340.41250.53410.5395
O370.67070.75200.4941
O400.34420.25370.4536
O430.00000.00000.4128
O440.32130.48220.4046
O470.58680.46570.4024
O500.33310.25180.3535
O530.64080.73850.3166
O560.00000.00000.2806
O570.68540.51860.2680
O600.41960.53310.2583
O630.69840.75560.2186
O660.42210.30360.1639
O690.00000.00000.1587
O700.27490.46330.1353
O730.52730.52140.0865
O760.25240.23420.0805
P10.62280.62220.8324
P40.39050.36560.6808
P70.60470.63370.5427
P100.39440.36510.4034
P130.61120.63450.2654
P160.37730.38020.1152
(cohap_001_ab-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 9.3640 (1) Åγ = 120.0328 (1)°
b = 9.3472 (1) ÅT = 0 K
c = 25.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (001) surface (2D) model, with both type A and B carbonate ion defects exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.61810.61050.8320
C20.02780.04050.7779
Ca10.79000.03750.8429
Ca20.03440.72420.8445
Ca30.26350.24350.8499
Ca40.67800.32650.7792
Ca50.37890.68990.7906
Ca60.26870.98000.7101
Ca70.01620.26530.7040
Ca80.75160.74910.7085
Ca90.33950.64760.6413
Ca100.66430.34630.6372
Ca110.75380.00500.5693
Ca120.99280.74240.5670
Ca130.25410.24030.5698
Ca140.65950.31880.4990
Ca150.33490.67630.5001
Ca160.24600.99090.4307
Ca170.00530.25370.4319
Ca180.74720.75880.4284
Ca190.32880.65790.3612
Ca200.66220.34840.3609
Ca210.76000.01300.2899
Ca220.98340.73020.2849
Ca230.25140.24780.2919
Ca240.65570.31690.2203
Ca250.34010.69880.2248
Ca260.24120.01500.1563
Ca270.99030.22850.1576
Ca280.74900.76710.1488
Ca290.29460.62490.1012
H10.00340.98870.6160
H20.00190.99440.4797
H30.00020.97600.3414
H40.98650.98380.2244
Na10.69920.36850.9065
O10.66420.74560.8040
O20.25070.93860.8916
O30.06320.28560.8922
O40.72270.57080.8494
O50.48870.18280.8501
O60.83590.29830.8445
O70.46210.51860.8413
O80.51570.92470.8643
O90.98220.51500.9121
O100.31320.90760.7968
O110.12930.52890.8277
O120.36060.23720.7597
O130.72770.08780.7591
O140.91640.64440.7576
O150.31830.46710.7177
O160.52390.82680.7096
O170.16250.67290.7042
O180.59110.46590.7107
O190.54680.10720.6906
O200.87850.40600.7026
O210.34170.25430.6603
O220.77810.05070.6636
O230.91180.65980.6577
O240.64710.72580.6201
O250.24200.91760.6177
O260.10570.35630.6202
O270.99740.99560.5774
O280.68080.51650.5647
O290.48270.15770.5698
O300.83950.31300.5749
O310.41200.52790.5638
O320.46460.87450.5768
O330.11730.58120.5647
O340.66570.75410.5197
O350.26650.90700.5184
O360.07200.31540.5220
O370.34690.24890.4814
O380.72800.08970.4825
O390.91930.67330.4771
O400.00230.00310.4410
O410.31710.47920.4352
O420.51360.83730.4304
O430.15690.67330.4286
O440.58560.46960.4315
O450.53490.12060.4221
O460.87310.41150.4328
O470.33530.25770.3816
O480.75870.07200.3834
O490.90730.64920.3772
O500.64950.73970.3406
O510.24340.90510.3431
O520.09380.36200.3461
O530.99980.98870.3030
O540.67610.52000.2877
O550.46990.16500.2945
O560.82990.32260.2982
O570.40880.53620.2878
O580.46880.88930.2956
O590.11530.57540.2833
O600.66540.75320.2403
O610.25510.91900.2435
O620.03800.28050.2507
O630.40580.30150.1978
O640.70820.09650.2025
O650.88550.56370.1930
O660.99140.98420.1858
O670.26510.46710.1724
O680.51010.82480.1515
O690.17780.73790.1523
O700.50980.52080.1200
O710.51620.09710.1342
O720.99620.46690.1136
O730.23630.24160.1145
O740.76110.04210.1092
O750.92900.70760.1046
O760.05180.18760.7857
O770.01450.95770.8204
O780.01570.98690.7292
P10.39490.98880.8528
P20.01090.40860.8713
P30.39910.35780.7124
P40.64170.01650.7052
P50.97360.59880.7058
P60.60350.62980.5667
P70.36640.96760.5714
P80.02930.39040.5699
P90.39370.36600.4326
P100.63220.02710.4290
P110.96800.60360.4289
P120.60090.63490.2890
P130.36180.97420.2952
P140.01730.38600.2943
P150.36320.38250.1504
P160.62170.01860.1472
P170.98790.61370.1399
(cohap_001_a-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 9.3300 (1) Åγ = 119.7057 (1)°
b = 9.2795 (1) ÅT = 0 K
c = 20.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (001) surface (2D) model, with type A carbonate ion defect exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.59030.60450.1105
C20.04460.98550.3436
Ca10.69390.33260.5073
Ca20.72110.99690.4321
Ca30.99120.75520.4414
Ca40.23790.24230.4340
Ca50.64240.35550.3469
Ca60.33870.66510.3509
Ca70.25690.98910.2496
Ca80.00550.27350.2634
Ca90.73590.76270.2668
Ca100.32920.67150.1662
Ca110.66120.32240.1724
Ca120.74990.01550.0862
Ca130.98790.74720.0884
Ca140.24690.24010.0826
Ca150.65840.35560.0014
Ca160.26080.99400.9120
Ca170.00850.25920.9120
Ca180.75670.77140.9017
Ca190.32820.66710.8268
Ca200.66180.32470.8286
Ca210.74770.00460.7357
Ca220.98190.74500.7337
Ca230.26250.24560.7344
Ca240.67730.33810.6505
Ca250.30440.64420.6536
Ca260.23590.99190.5611
Ca270.99120.22760.5653
Ca280.76900.76130.5669
Ca290.37010.67550.4991
H10.98750.99920.1478
H20.01190.00500.9635
H30.01570.01690.8047
H40.00960.00200.6543
Na10.31320.65320.9946
O10.69790.77620.4915
O20.23370.94280.4936
O30.00590.24750.4815
O40.69770.53330.4423
O50.46150.19500.4393
O60.80140.28100.4134
O70.41660.51360.4584
O80.55120.05500.5178
O90.00550.52520.4752
O100.60660.70660.3720
O110.42750.90570.4113
O120.10210.41210.3749
O130.35240.28590.3236
O140.75160.05440.3136
O150.88730.64100.3286
O160.30840.48520.2536
O170.50330.83850.2536
O180.15570.68740.2699
O190.57970.47710.2473
O200.53820.12910.2680
O210.87590.42740.2506
O220.32320.24340.1982
O230.72950.09350.1928
O240.93290.70940.2068
O250.65310.74360.1425
O260.26950.89870.1474
O270.07440.33470.1488
O280.98930.99650.0994
O290.68110.53850.0946
O300.48080.16110.0874
O310.83170.31980.0819
O320.43680.53190.0934
O330.46660.87890.0706
O340.11170.58360.0857
O350.23640.93200.0267
O360.08040.32920.0250
O370.35190.26090.9743
O380.76040.04440.9721
O390.89780.66480.9755
O400.01880.00850.9151
O410.30690.47170.9096
O420.51180.83040.9115
O430.15220.68560.9147
O440.58890.48590.9143
O450.54970.12250.9257
O460.87320.41590.9163
O470.36140.25990.8484
O480.73950.08180.8500
O490.90770.66140.8496
O500.63430.73460.8015
O510.26300.90800.8020
O520.09500.34590.8029
O530.00170.00530.7566
O540.67640.50690.7444
O550.48280.15890.7374
O560.83380.30780.7424
O570.42040.53310.7254
O580.45910.87090.7305
O590.10900.58060.7386
O600.71320.75420.6830
O610.24290.92640.6774
O620.07420.32460.6787
O630.43230.31240.6102
O640.70020.10960.6191
O650.89750.60490.6231
O660.00950.00260.6060
O670.26620.45100.5675
O680.53340.80280.5862
O690.17920.69970.5646
O700.52660.52640.5123
O710.48140.99870.5221
O720.92280.42780.5343
O730.26950.22410.5038
O740.75950.99990.5143
O750.95950.72370.5078
O760.15690.94720.3551
O770.96570.99470.3947
O780.01680.01450.2824
P10.59980.63140.4438
P20.40970.01420.4666
P30.98730.37220.4371
P40.38840.37380.2553
P50.62780.02680.2581
P60.96720.61780.2641
P70.36680.96960.0810
P80.02260.39190.0851
P90.39820.37230.9112
P100.63620.01740.9152
P110.96360.60990.9141
P120.60950.62910.7381
P130.36440.96860.7367
P140.02390.38780.7411
P150.38030.37570.5471
P160.61930.98720.5594
P170.98530.60760.5550
(cohap_001_a-surf_na6) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 9.3350 (1) Åγ = 119.8061 (1)°
b = 9.2869 (1) ÅT = 0 K
c = 25.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (001) surface (2D) model, with type A carbonate ion defect exposed on the surface and with Na6/Ca6 substitution. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.58780.60720.5825
C20.04630.98920.7705
Ca10.69700.33850.9018
Ca20.72450.00220.8415
Ca30.99490.75930.8484
Ca40.24050.24530.8427
Ca50.64630.35920.7731
Ca60.34230.66940.7771
Ca70.25910.99540.6953
Ca80.00870.27770.7065
Ca90.73860.76570.7084
Ca100.33390.67840.6313
Ca110.66290.32590.6329
Ca120.75220.01870.5638
Ca130.98570.74760.5644
Ca140.24820.24040.5598
Ca150.66130.35530.4939
Ca160.31670.64790.4915
Ca170.25340.99200.4236
Ca180.00530.24850.4229
Ca190.33430.66820.3538
Ca200.66380.32380.3579
Ca210.74450.99890.2843
Ca220.97740.73960.2829
Ca230.25370.23530.2825
Ca240.67380.33530.2161
Ca250.30590.63800.2171
Ca260.23400.99080.1443
Ca270.98820.22480.1471
Ca280.76600.75830.1481
Ca290.36500.67270.0939
H10.98980.00270.6138
H20.97080.96800.4622
H30.99680.99750.3417
H40.00240.99460.2183
Na10.75700.75720.4098
O10.69900.78040.8891
O20.23640.94950.8905
O30.01050.25300.8810
O40.70150.53890.8494
O50.46540.20020.8468
O60.80490.28640.8272
O70.41930.51780.8613
O80.55350.06070.9104
O90.01130.53130.8759
O100.61170.71290.7931
O110.42980.91000.8253
O120.10470.41630.7954
O130.35280.28590.7536
O140.75640.06410.7471
O150.89070.64410.7581
O160.31230.48890.6987
O170.50870.84300.7002
O180.15950.69200.7113
O190.58350.48070.6942
O200.54080.13300.7097
O210.87990.43150.6953
O220.32950.25010.6529
O230.73190.09540.6499
O240.93610.71350.6606
O250.64870.74270.6101
O260.27480.90370.6145
O270.07760.33480.6145
O280.99070.99860.5750
O290.67500.53710.5716
O300.48580.16110.5648
O310.83800.32660.5619
O320.43620.54150.5656
O330.46630.87590.5528
O340.11950.59030.5664
O350.23860.92740.5172
O360.09310.34790.5150
O370.35320.26290.4757
O380.75910.05760.4747
O390.89980.65400.4776
O400.01680.00720.4270
O410.31230.47410.4239
O420.50570.82980.4287
O430.15430.67880.4299
O440.58970.47670.4242
O450.54370.12050.4358
O460.87460.40890.4291
O470.34810.25220.3747
O480.73160.07680.3757
O490.91700.65450.3748
O500.62080.73080.3355
O510.26770.90240.3380
O520.09560.34810.3378
O530.99570.99860.3028
O540.67680.50780.2919
O550.48280.15810.2866
O560.83290.30580.2894
O570.41610.52300.2742
O580.45530.86960.2760
O590.10930.57810.2841
O600.70810.74990.2412
O610.23700.93440.2393
O620.06980.31640.2385
O630.43050.30800.1818
O640.69640.10790.1894
O650.89300.60080.1936
O660.00560.99990.1797
O670.26370.44700.1486
O680.53210.80030.1628
O690.17840.69960.1488
O700.52340.52350.1038
O710.47760.99450.1118
O720.92550.42840.1221
O730.26590.22050.0972
O740.75780.99950.1056
O750.96090.72390.1019
O760.15820.95050.7796
O770.96830.99920.8115
O780.01800.01800.7216
P10.60320.63650.8504
P20.41270.01960.8691
P30.99140.37740.8456
P40.39200.37730.6995
P50.63180.03210.7025
P60.97070.62190.7064
P70.36920.97080.5608
P80.02750.39730.5646
P90.39990.36950.4238
P100.63310.01710.4286
P110.96340.60300.4272
P120.60470.62560.2858
P130.36290.96810.2847
P140.02300.38550.2878
P150.37780.37210.1317
P160.61680.98520.1416
P170.98480.60660.1397
(cohap_001_b-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 9.4139 (1) Åγ = 120.4130 (1)°
b = 9.3949 (1) ÅT = 0 K
c = 25.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (001) surface (2D) model, with type B carbonate ion defect exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.61940.61860.8349
C20.00230.00570.5028
Ca10.75740.01870.8430
Ca20.01320.77080.8445
Ca30.25740.25650.8442
Ca40.69850.34390.7810
Ca50.33040.67810.7928
Ca60.24530.99320.7092
Ca70.01860.26020.7102
Ca80.75500.75740.7129
Ca90.36080.68340.6489
Ca100.66040.32980.6412
Ca110.75990.02040.5733
Ca120.99840.71970.5732
Ca130.26840.24570.5725
Ca140.67410.33720.5021
Ca150.34560.67180.5052
Ca160.26610.97800.4326
Ca170.02030.28200.4350
Ca180.74180.75450.4304
Ca190.32970.65360.3632
Ca200.65560.34490.3601
Ca210.75810.00690.2951
Ca220.98310.72610.2882
Ca230.24910.24380.2931
Ca240.65310.30910.2208
Ca250.33210.69170.2270
Ca260.24190.01280.1587
Ca270.98850.22330.1596
Ca280.74540.76500.1500
Ca290.29100.62090.1031
H10.02340.03780.8931
H20.01270.01580.7647
H30.00650.97320.3424
H40.98110.97560.2251
Na10.67260.35070.9043
O10.68490.75620.8080
O20.25310.96800.8949
O30.10490.33310.8989
O40.98910.00420.8564
O50.71350.56940.8562
O60.48760.19020.8437
O70.84650.30660.8563
O80.46210.53510.8401
O90.48580.91830.8575
O100.10710.58950.8586
O110.27240.91630.7984
O120.10290.37220.8004
O130.31850.24370.7569
O140.75670.11540.7621
O150.91310.64070.7635
O160.99820.00130.7262
O170.32580.48270.7087
O180.53520.84630.7203
O190.17080.68730.7141
O200.59030.46720.7182
O210.53580.12000.7092
O220.88970.41910.7035
O230.36400.26550.6590
O240.75370.08350.6637
O250.93070.68680.6653
O260.67230.75450.6233
O270.24880.92350.6188
O280.06070.27780.6111
O290.68330.52230.5743
O300.48230.15900.5698
O310.84450.33190.5728
O320.41940.53630.5758
O330.47830.88590.5840
O340.12280.57400.5995
O350.66040.74760.5228
O360.27950.88700.5202
O370.10830.41640.5194
O380.34690.24570.4831
O390.66780.08480.4895
O400.90330.62450.4851
O410.32240.47500.4351
O420.50700.82590.4327
O430.15010.66150.4299
O440.58530.46320.4318
O450.53900.10140.4062
O460.86420.40000.4249
O470.33240.24670.3834
O480.77990.04710.3990
O490.90700.66120.3837
O500.64620.73480.3421
O510.23720.89970.3433
O520.09600.35260.3471
O530.99790.98450.3042
O540.67700.51900.2889
O550.46330.15920.2934
O560.82700.30840.3022
O570.40850.53180.2886
O580.46650.88580.2979
O590.10980.56790.2874
O600.66630.75180.2420
O610.25230.90730.2444
O620.03730.27770.2520
O630.40750.30270.1986
O640.70890.09000.2061
O650.88880.55350.1964
O660.99150.97970.1865
O670.26200.46260.1740
O680.50400.82090.1548
O690.17330.73530.1518
O700.50440.52050.1205
O710.51940.09750.1392
O720.99450.46040.1155
O730.23430.23740.1163
O740.75640.03490.1123
O750.91380.69000.1076
O760.03770.96870.5487
O770.94600.10320.5036
O780.02020.95280.4569
P10.37690.99790.8504
P20.04080.40180.8557
P30.39960.36830.7111
P40.64130.03610.7130
P50.98160.61000.7107
P60.61130.63910.5739
P70.37370.96800.5729
P80.03320.39780.5755
P90.39410.35890.4333
P100.62710.01710.4321
P110.96150.59200.4311
P120.60030.63180.2900
P130.35860.96850.2962
P140.01500.37790.2968
P150.36100.38050.1516
P160.62000.01370.1512
P170.98330.60490.1419
(cohap_001_b-surf_na6) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 9.4014 (1) Åγ = 120.6334 (1)°
b = 9.4016 (1) ÅT = 0 K
c = 25.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (001) surface (2D) model, with type B carbonate ion defect exposed on the surface and with Na6/Ca6 substitution. The lattice parameter c was set to 25 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.60400.60530.8657
C20.00030.00430.5016
Ca10.64830.34980.9024
Ca20.75230.01840.8492
Ca30.03160.76960.8436
Ca40.23790.24370.8455
Ca50.70690.33940.7727
Ca60.32980.66410.7863
Ca70.24940.99700.7055
Ca80.02140.24390.7089
Ca90.37270.68200.6474
Ca100.66820.34330.6406
Ca110.76230.01970.5739
Ca120.99720.71650.5731
Ca130.26660.24080.5718
Ca140.67520.33670.5010
Ca150.34460.67220.5037
Ca160.26450.97770.4316
Ca170.02000.28190.4342
Ca180.73980.75350.4287
Ca190.32950.65360.3619
Ca200.65570.34580.3591
Ca210.75830.00790.2939
Ca220.98290.72610.2870
Ca230.24850.24370.2920
Ca240.65300.30910.2196
Ca250.33270.69260.2256
Ca260.24130.01290.1572
Ca270.98860.22400.1585
Ca280.74550.76600.1486
Ca290.29080.62090.1016
H10.00290.99920.8847
H20.99600.98810.7621
H30.00610.97300.3413
H40.98050.97550.2241
Na10.76140.75590.7026
O10.58640.71640.8416
O20.25460.01470.8910
O30.05300.29320.8980
O40.97490.98580.8470
O50.74920.61950.8738
O60.48900.21100.8341
O70.84120.33590.8527
O80.47840.46980.8836
O90.53710.02880.8919
O100.12050.59130.8694
O110.32760.90200.8118
O120.10810.38620.8033
O130.30510.24250.7573
O140.75470.10580.7655
O150.92170.63090.7659
O160.00330.99010.7234
O170.32630.48510.7107
O180.53390.83990.7223
O190.17930.70180.7142
O200.58880.46470.7213
O210.54310.11770.7085
O220.90630.41630.7043
O230.36400.26910.6600
O240.76050.07520.6664
O250.92410.66680.6644
O260.66850.75480.6191
O270.24500.93130.6168
O280.06180.27770.6100
O290.68360.52390.5714
O300.48490.16450.5697
O310.84630.33630.5742
O320.41610.53140.5734
O330.47960.89280.5861
O340.13060.57700.5993
O350.65300.74430.5190
O360.28430.89090.5195
O370.10450.41880.5183
O380.34460.24440.4822
O390.66940.08420.4892
O400.90470.62520.4841
O410.32220.47490.4342
O420.50520.82720.4312
O430.15120.66330.4287
O440.58480.46210.4309
O450.53950.10450.4065
O460.86450.40020.4239
O470.33030.24590.3825
O480.77950.04860.3980
O490.90650.66070.3826
O500.64510.73520.3407
O510.23670.90010.3421
O520.09550.35350.3461
O530.99720.98420.3032
O540.67670.52000.2877
O550.46340.16030.2924
O560.82630.30890.3010
O570.40720.53140.2871
O580.46670.88710.2968
O590.11020.56870.2861
O600.66560.75240.2406
O610.25210.90800.2431
O620.03670.27780.2511
O630.40800.30340.1971
O640.70880.09060.2046
O650.88870.55430.1952
O660.99140.98070.1855
O670.26230.46290.1726
O680.50440.82110.1532
O690.17430.73570.1507
O700.50490.52120.1188
O710.51880.09730.1376
O720.99350.46080.1142
O730.23370.23740.1148
O740.75710.03650.1107
O750.91530.69200.1065
O760.03220.96200.5472
O770.95000.10650.5035
O780.01720.95300.4553
P10.40020.03010.8578
P20.03380.40500.8576
P30.39970.36960.7127
P40.64440.02820.7145
P50.98690.60770.7110
P60.60870.63800.5705
P70.37530.97300.5725
P80.03570.40050.5753
P90.39280.35810.4325
P100.62700.01820.4315
P110.96180.59240.4300
P120.59960.63210.2886
P130.35840.96920.2950
P140.01490.37850.2957
P150.36110.38100.1501
P160.62010.01440.1496
P170.98350.60570.1407
(ohap_010_3l) top
Crystal data top
H24O96P18Ca30α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.9272 (1) Åγ = 90.0000 (1)°
b = 9.3505 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a stoichiometric hydroxylapatite (010) surface (2D) model. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
Ca10.00260.98080.8429
Ca20.50260.01920.1420
Ca30.50260.98210.8439
Ca40.00260.01790.1410
Ca50.74780.40150.8423
Ca60.24780.59850.1426
Ca70.25860.59860.8330
Ca80.75860.40140.1520
Ca90.24830.25500.7721
Ca100.74830.74500.2129
Ca110.75030.73480.7616
Ca120.25030.26520.2233
Ca130.75060.36990.6966
Ca140.25060.63010.2884
Ca150.25000.61530.6944
Ca160.75000.38470.2905
Ca170.49660.00160.6743
Ca180.99660.99840.3106
Ca190.99690.99710.6752
Ca200.49690.00290.3097
Ca210.00100.49960.5825
Ca220.50100.50040.4024
Ca230.49980.49770.5832
Ca240.99980.50230.4017
Ca250.74960.88040.5613
Ca260.24960.11960.4236
Ca270.24860.13010.5607
Ca280.74860.86990.4242
Ca290.24930.75090.4943
Ca300.74930.24910.4906
H10.91630.47770.7684
H20.41630.52230.2166
H30.44800.49760.7625
H40.94800.50240.2224
H50.92550.99850.4923
H60.42550.00150.4926
O10.19220.28860.9213
O20.69220.71140.0636
O30.76130.59180.8936
O40.26130.40820.0914
O50.75200.87660.8845
O60.25200.12340.1004
O70.42670.38750.8594
O80.92670.61250.1255
O90.08370.38850.8446
O100.58370.61150.1403
O110.25450.14730.8502
O120.75450.85270.1347
O130.94120.72230.8326
O140.44120.27770.1523
O150.57410.71430.8323
O160.07410.28570.1526
O170.25680.87810.8064
O180.75680.12190.1785
O190.74550.96100.7911
O200.24550.03900.1938
O210.93250.18250.7926
O220.43250.81750.1923
O230.57230.19140.7923
O240.07230.80860.1927
O250.77680.48630.7672
O260.27680.51370.2177
O270.30810.50260.7636
O280.80810.49740.2213
O290.07230.78880.7388
O300.57230.21120.2461
O310.43610.80120.7363
O320.93610.19880.2486
O330.24170.02570.7344
O340.74170.97430.2505
O350.75240.11190.7206
O360.25240.88810.2643
O370.07800.29910.6993
O380.57800.70090.2856
O390.43670.27760.6946
O400.93670.72240.2903
O410.75050.82220.6757
O420.25050.17780.3092
O430.57230.58320.6725
O440.07230.41680.3124
O450.93040.58360.6712
O460.43040.41640.3138
O470.24140.82780.6520
O480.74140.17220.3329
O490.23400.14440.6399
O500.73400.85560.3450
O510.25260.41610.6339
O520.75260.58390.3510
O530.75350.08180.6239
O540.25350.91820.3610
O550.75040.35520.6189
O560.25040.64480.3661
O570.74790.67090.6044
O580.24790.32910.3805
O590.43340.91790.5875
O600.93340.08210.3974
O610.07360.91520.5827
O620.57360.08480.4022
O630.25490.67810.5806
O640.75490.32190.4044
O650.93130.21570.5616
O660.43130.78430.4233
O670.57110.21070.5617
O680.07110.78930.4232
O690.25220.40190.5356
O700.75220.59810.4493
O710.74470.47270.5254
O720.24470.52730.4595
O730.93340.69800.5171
O740.43340.30200.4678
O750.57250.70700.5155
O760.07250.29300.4694
O770.78520.99840.4919
O780.28520.00160.4930
P10.23940.30300.8734
P20.73940.69700.1115
P30.75740.72180.8640
P40.25740.27820.1209
P50.75020.11630.7721
P60.25020.88370.2128
P70.25200.87250.7545
P80.75200.12750.2304
P90.25000.28710.6667
P100.75000.71290.3182
P110.75040.66860.6563
P120.25040.33140.3287
P130.25070.83160.6002
P140.75070.16840.3847
P150.75170.21240.5922
P160.25170.78760.3928
P170.75060.61910.5007
P180.25060.38090.4843
(cohap_010_ab-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.8841 (1) Åγ = 89.7885 (1)°
b = 9.3521 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (010) surface (2D) model, with both type A and B carbonate ion defects exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.48260.48700.8014
C20.28860.25630.8944
Ca10.51490.02170.1657
Ca20.49770.98090.8742
Ca30.01570.02320.1676
Ca40.75240.37690.8838
Ca50.26980.60180.1673
Ca60.24270.60510.8623
Ca70.77370.40500.1763
Ca80.20690.24190.7989
Ca90.75900.74770.2373
Ca100.74250.74990.7916
Ca110.25660.27140.2487
Ca120.73500.36580.7203
Ca130.26920.63410.3136
Ca140.23810.61980.7188
Ca150.76450.39050.3151
Ca160.48150.99850.7029
Ca170.00640.99710.3325
Ca180.97920.00480.7034
Ca190.50610.01380.3381
Ca200.99740.49630.6062
Ca210.50270.49460.4259
Ca220.49610.51450.6102
Ca230.00060.51240.4315
Ca240.74360.88600.5871
Ca250.24930.12490.4488
Ca260.24880.13180.5871
Ca270.74320.87270.4488
Ca280.24290.75830.5203
Ca290.75180.25020.5164
H10.43920.52530.2410
H20.96870.50900.2459
H30.91810.99740.5158
H40.42260.00650.5170
Na10.99610.96260.8776
O10.62820.51630.7766
O20.50400.44910.8418
O30.30090.49950.7880
O40.72530.71480.0873
O50.69810.57530.9247
O60.26700.41120.1158
O70.76460.85070.9158
O80.26280.12660.1252
O90.46460.25590.9091
O100.94920.61980.1520
O110.17800.36920.8889
O120.60260.61470.1630
O130.21500.13320.8824
O140.76870.85750.1590
O150.90410.65890.8613
O160.45390.28360.1764
O170.54920.72980.8628
O180.08460.28700.1778
O190.23670.86840.8369
O200.76240.12430.2038
O210.77370.97770.8236
O220.26860.04390.2195
O230.86670.24120.8187
O240.43920.81440.2152
O250.51670.15760.8169
O260.07750.82190.2203
O270.29890.51810.2426
O280.82830.50010.2454
O290.06550.76880.7695
O300.58350.22300.2716
O310.42480.81390.7650
O320.94780.19300.2734
O330.19510.01980.7650
O340.73540.97790.2759
O350.73720.11020.7498
O360.27800.89040.2896
O370.06020.29080.7254
O380.60110.68580.3092
O390.42080.27680.7219
O400.95530.73290.3168
O410.73840.82440.7035
O420.26010.18030.3348
O430.54420.59690.6868
O440.09670.42160.3295
O450.90280.58040.7031
O460.45040.41330.3459
O470.20940.83200.6785
O480.77600.17680.3585
O490.22640.14240.6663
O500.73050.85430.3697
O510.23420.41510.6608
O520.77500.58470.3766
O530.75010.08820.6516
O540.24300.92190.3862
O550.73120.35870.6432
O560.26740.64920.3919
O570.77840.68040.6306
O580.22200.33410.4049
O590.43050.91400.6180
O600.92730.08240.4290
O610.07240.92100.6049
O620.56710.09250.4210
O630.24180.68020.6076
O640.75740.32500.4305
O650.93320.22360.5890
O660.42050.80470.4509
O670.57500.19700.5854
O680.06140.78070.4469
O690.26210.40240.5617
O700.73440.60380.4751
O710.73790.47510.5508
O720.25590.53270.4863
O730.92730.69980.5410
O740.43520.30200.4921
O750.56380.70920.5439
O760.07250.30370.4957
O770.77720.99880.5173
O780.28180.00850.5190
P10.76230.70190.1357
P20.73220.70310.8940
P30.26810.28160.1455
P40.72530.12400.8014
P50.26620.88840.2382
P60.23050.86820.7854
P70.75620.13040.2556
P80.23600.28510.6930
P90.76510.71250.3434
P100.74190.67350.6818
P110.25610.33430.3536
P120.23760.83420.6269
P130.75840.17270.4101
P140.74710.21360.6179
P150.24860.79210.4182
P160.74040.62230.5265
P170.25710.38500.5103
(cohap_010_a-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.9354 (1) Åγ = 90.3086 (1)°
b = 9.3298 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (010) surface (2D) model, with type A carbonate ion defect exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.20590.81750.6129
C20.49780.48460.7857
Ca10.99530.97060.8646
Ca20.52330.02380.1512
Ca30.50250.98190.8516
Ca40.02420.02520.1529
Ca50.77610.37900.8617
Ca60.27710.60450.1526
Ca70.23990.60800.8405
Ca80.78420.40580.1619
Ca90.22390.25060.7821
Ca100.76620.74900.2220
Ca110.75370.75380.7707
Ca120.26670.27250.2339
Ca130.74240.36980.7028
Ca140.27800.63670.2992
Ca150.25440.61980.6986
Ca160.77160.39430.2998
Ca170.49020.00200.6894
Ca180.01350.99990.3192
Ca190.99210.01200.6809
Ca200.51380.01770.3219
Ca210.51420.49100.4115
Ca220.50360.52120.5951
Ca230.01160.51730.4150
Ca240.79180.88920.5658
Ca250.26270.12380.4334
Ca260.23300.15020.5684
Ca270.75440.87100.4325
Ca280.25440.75650.5063
Ca290.75980.25290.5005
H10.44420.52940.2263
H20.98070.51180.2311
H30.95220.00740.4927
H40.41940.01120.5042
Na10.00340.49540.5902
O10.94080.19630.8951
O20.72330.71520.0734
O30.71030.58080.9019
O40.27900.41370.1014
O50.73310.86330.8975
O60.27200.12820.1107
O70.27240.30230.9250
O80.95620.62190.1362
O90.10700.39030.8531
O100.61270.61540.1500
O110.24300.13730.8569
O120.77690.85930.1445
O130.92030.70650.8448
O140.46290.28500.1620
O150.55750.72960.8397
O160.09590.28920.1631
O170.23970.87290.8180
O180.77230.12760.1887
O190.79810.98300.8040
O200.27560.04530.2047
O210.87600.24910.7916
O220.44560.81690.2001
O230.53440.15200.7960
O240.08630.82120.2052
O250.30520.52000.2281
O260.84140.50260.2304
O270.08150.76040.7514
O280.59310.22280.2565
O290.43380.82200.7469
O300.95590.19720.2584
O310.19510.01900.7454
O320.74610.97910.2606
O330.74450.10140.7282
O340.28610.89110.2747
O350.05990.27750.7017
O360.61220.68410.2933
O370.41980.27890.7079
O380.96420.73570.3031
O390.75690.82150.6899
O400.26560.18260.3196
O410.56660.59190.6724
O420.10220.42490.3168
O430.92190.57940.6832
O440.45640.41540.3301
O450.24360.83440.6554
O460.77530.18170.3427
O470.26000.14290.6464
O480.73270.85650.3538
O490.25390.41880.6442
O500.77990.58720.3618
O510.73260.05780.6314
O520.25950.92310.3708
O530.68920.33060.6266
O540.28680.65040.3774
O550.77870.69550.6142
O560.23500.33440.3905
O570.94510.08120.4088
O580.10800.91600.5929
O590.58390.09350.4078
O600.26580.70700.5919
O610.77700.32470.4161
O620.91610.20520.5739
O630.42810.81120.4372
O640.56720.15980.5648
O650.07220.78050.4302
O660.28020.40360.5465
O670.74280.60570.4598
O680.73790.47730.5354
O690.25860.53240.4709
O700.93880.70240.5247
O710.44570.30660.4755
O720.58070.71890.5286
O730.08800.29460.4833
O740.81410.00280.4978
O750.27960.00760.5051
O760.65680.51270.7656
O770.49430.43300.8253
O780.32780.50970.7682
P10.14950.26080.8867
P20.76830.70290.1214
P30.73010.71430.8738
P40.27860.28340.1310
P50.74050.12500.7793
P60.27340.88920.2232
P70.23610.86950.7662
P80.76640.13250.2406
P90.24980.28490.6744
P100.77180.71410.3282
P110.75860.67520.6650
P120.26350.33640.3390
P130.77170.17360.3944
P140.72470.19190.6001
P150.26270.79400.4033
P160.75040.62410.5114
P170.26820.38530.4953
(cohap_010_a-surf_na6) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.8799 (1) Åγ = 90.6015 (1)°
b = 9.3284 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (010) surface (2D) model, with type A carbonate ion defect exposed on the surface and with Na6/Ca6 substitution. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.21710.80890.6290
C20.52120.48560.8048
Ca10.00180.98470.8812
Ca20.50360.01130.1634
Ca30.50340.00120.8663
Ca40.00820.02590.1629
Ca50.75840.38670.8978
Ca60.26110.61860.1641
Ca70.24060.61860.8537
Ca80.76070.40320.1769
Ca90.22930.24690.7906
Ca100.76540.74700.2422
Ca110.76330.75990.7894
Ca120.26280.27040.2472
Ca130.75650.36850.7205
Ca140.25260.63080.3119
Ca150.27260.61430.7167
Ca160.75620.38580.3142
Ca170.50390.99490.7026
Ca180.00600.00090.3386
Ca190.00190.00990.6924
Ca200.50510.00300.3306
Ca210.00940.49290.6065
Ca220.51510.50380.4314
Ca230.51730.51830.6085
Ca240.01170.51160.4230
Ca250.27300.12090.4487
Ca260.24890.13740.5800
Ca270.76860.87160.4503
Ca280.26380.75030.5205
Ca290.76390.24170.5144
H10.41160.53590.2365
H20.97940.49730.2474
H30.96540.99120.5169
H40.46090.99470.5189
Na10.80470.87630.5823
O10.98470.20760.9203
O20.48100.76050.1215
O30.71420.60820.9242
O40.27610.42250.1169
O50.72890.88820.9148
O60.25780.13530.1222
O70.35780.29580.9281
O80.82050.60650.1227
O90.10040.41340.8765
O100.59260.61330.1846
O110.23030.15600.8636
O120.77260.84890.1606
O130.92760.72900.8655
O140.44850.28090.1765
O150.56180.74230.8580
O160.07680.29280.1749
O170.24870.88490.8333
O180.76170.11940.2023
O190.80200.99320.8212
O200.23370.04340.2168
O210.88990.25520.8031
O220.45880.84510.2219
O230.54170.16260.8086
O240.09790.79770.2134
O250.27270.51960.2399
O260.83880.50110.2458
O270.09610.74710.7717
O280.57700.20040.2707
O290.44520.81940.7631
O300.94200.21430.2712
O310.19810.00990.7575
O320.77440.97750.2763
O330.75480.09500.7429
O340.24140.89290.2883
O350.07250.27180.7142
O360.57800.71200.3112
O370.43290.27960.7207
O380.93900.72000.3170
O390.77530.81710.7047
O400.25120.17810.3335
O410.58010.58760.6895
O420.07040.41680.3431
O430.94180.57400.6978
O440.42540.41700.3299
O450.25450.82780.6717
O460.73170.17640.3593
O470.27700.13890.6592
O480.74050.85950.3712
O490.26430.41500.6569
O500.74530.58560.3765
O510.74070.06680.6465
O520.28160.92250.3868
O530.72610.34280.6427
O540.27000.64810.3898
O550.79310.68300.6297
O560.28560.33070.4042
O570.95880.08790.4175
O580.13650.90940.6070
O590.60340.09020.4345
O600.26220.68900.6104
O610.78330.32630.4303
O620.93930.21460.5903
O630.44990.78010.4493
O640.57830.18740.5812
O650.08860.79090.4469
O660.27280.41210.5611
O670.76620.60160.4756
O680.76210.46700.5508
O690.23550.52490.4838
O700.95460.69180.5429
O710.45530.31810.4921
O720.58340.69670.5438
O730.10070.27370.5003
O740.82540.99800.5150
O750.31990.99770.5181
O760.67330.51910.7822
O770.52690.44670.8455
O780.34530.49750.7870
P10.17760.27410.9001
P20.67080.70600.1436
P30.73220.73570.8930
P40.26540.28740.1448
P50.75060.13080.7934
P60.25660.89020.2370
P70.24550.86770.7818
P80.76530.12820.2542
P90.26370.28010.6869
P100.74960.71650.3446
P110.77360.66940.6807
P120.25930.33210.3527
P130.76860.17300.4105
P140.74370.20060.6156
P150.27370.78910.4175
P160.76660.61660.5272
P170.26540.38340.5100
(cohap_010_b-surf_na2) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.9096 (1) Åγ = 89.9663 (1)°
b = 9.3396 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (010) surface (2D) model, with type B carbonate ion defect exposed on the surface and with Na2/Ca2 substitution. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.50440.01320.5198
C20.15000.26210.8929
Ca10.50350.01120.1638
Ca20.52040.99160.8760
Ca30.00390.01250.1657
Ca40.82370.40750.8661
Ca50.25720.59150.1653
Ca60.25810.63010.8579
Ca70.76070.39340.1742
Ca80.27650.27480.7999
Ca90.74790.73640.2352
Ca100.75600.76250.7924
Ca110.24750.25980.2470
Ca120.76390.38150.7244
Ca130.25480.62090.3101
Ca140.25740.63610.7229
Ca150.75540.37600.3141
Ca160.49750.01880.7040
Ca170.00210.98560.3301
Ca180.99560.01160.7109
Ca190.50220.00060.3361
Ca200.02060.52800.6113
Ca210.48980.48940.4263
Ca220.51550.51640.6133
Ca230.98450.50120.4268
Ca240.77260.90650.5888
Ca250.23780.11150.4446
Ca260.24170.16520.5951
Ca270.74380.84880.4447
Ca280.24440.73540.5196
Ca290.75370.25440.5169
H10.91520.51410.7865
H20.43050.51300.2383
H30.46910.52760.7909
H40.94660.49570.2447
Na10.00500.99260.8851
O10.49370.11270.5485
O20.67880.97080.5097
O30.34910.96220.5022
O40.98530.23740.9107
O50.71930.70370.0852
O60.69840.56970.9177
O70.25590.40050.1142
O80.75160.85340.9178
O90.25070.11560.1234
O100.93560.60800.1509
O110.18100.38960.8744
O120.58950.60370.1604
O130.27950.16320.8891
O140.75680.84660.1571
O150.92860.68340.8639
O160.44230.27200.1745
O170.56740.73210.8585
O180.07390.27630.1761
O190.25480.89420.8387
O200.75110.11460.2019
O210.77740.98800.8269
O220.25700.03310.2173
O230.95230.22600.8170
O240.42890.80430.2133
O250.59480.21630.8283
O260.06830.80940.2175
O270.77700.50860.7922
O280.29060.50570.2400
O290.32870.52280.7925
O300.80680.48650.2438
O310.07700.80780.7698
O320.57410.20820.2706
O330.43830.82090.7673
O340.93820.18200.2714
O350.24830.04530.7665
O360.72960.96530.2735
O370.74870.12440.7543
O380.26440.87960.2874
O390.09510.32890.7320
O400.58090.68450.3083
O410.44800.29060.7220
O420.93830.71320.3110
O430.74720.83480.7079
O440.25410.16610.3341
O450.57500.59590.6938
O460.08970.40540.3268
O470.93380.60140.7032
O480.44170.40120.3449
O490.21760.84560.6781
O500.77800.16560.3578
O510.21800.16090.6720
O520.74040.84680.3663
O530.25700.43360.6629
O540.75990.57640.3739
O550.76370.09510.6598
O560.24820.90610.3843
O570.84550.35930.6482
O580.21960.63200.3866
O590.78100.69760.6333
O600.20870.32220.4034
O610.46200.92470.6229
O620.91330.06880.4300
O630.11160.93270.6005
O640.55570.08370.4178
O650.26910.69290.6084
O660.75380.31350.4300
O670.87450.17730.5853
O680.43730.74690.4400
O690.54530.26690.6166
O700.07570.78100.4480
O710.25820.40820.5620
O720.74800.59180.4766
O730.77860.47350.5538
O740.19940.51660.4855
O750.92010.71760.5416
O760.44440.32780.4898
O770.55900.68370.5445
O780.09610.25920.5021
P10.75110.69070.1338
P20.73970.70890.8930
P30.25650.27060.1438
P40.77040.14010.8056
P50.25490.87720.2359
P60.25480.89250.7871
P70.74730.11860.2537
P80.25400.30670.6964
P90.75460.70270.3401
P100.75990.68660.6851
P110.24800.32150.3522
P120.26570.84820.6273
P130.75070.16090.4093
P140.75460.22360.6270
P150.24590.77110.4144
P160.75060.61760.5280
P170.25050.37630.5110
(cohap_010_b-surf_na6) top
Crystal data top
H4C2O78NaP17Ca29α = 90.0000 (1)°
Triclinic, P1β = 90.0000 (1)°
a = 6.9211 (1) Åγ = 90.3162 (1)°
b = 9.3664 (1) ÅT = 0 K
c = 30.0000 (1) Å
Data collection top
h = l =
k =
Special details top

Refinement. CRYSTAL14 code (Dovesi et al., 2014) This is a 3-layered carbonated hydroxylapatite (010) surface (2D) model, with type B carbonate ion defect exposed on the surface and with Na6/Ca6 substitution. The lattice parameter c was set to 30 Angstroms to accomodate the 3-layered structure. The structure has been calculated with bidimensional periodic boundary conditions, using the Density Functional Theory and B3LYP hybryd functional. All-electron Gaussian-type orbitals (GTO) basis set have been used for each atom in the unit cell.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/Beq
C10.48710.01570.4678
C20.17100.27770.8450
Ca10.01500.01610.8261
Ca20.49820.01040.1130
Ca30.52680.00350.8169
Ca40.99860.01200.1152
Ca50.25280.59080.1145
Ca60.26200.63480.8041
Ca70.75680.39280.1239
Ca80.27980.27250.7461
Ca90.74110.73520.1844
Ca100.76610.74470.7435
Ca110.24360.25850.1964
Ca120.78250.38280.6725
Ca130.24920.62070.2589
Ca140.27040.61770.6743
Ca150.75090.37360.2636
Ca160.50860.01690.6562
Ca170.99640.98370.2790
Ca180.00450.99870.6486
Ca190.49660.00090.2853
Ca200.01670.52440.5630
Ca210.48670.49150.3746
Ca220.50780.51500.5580
Ca230.98050.50190.3746
Ca240.75830.90220.5369
Ca250.23040.11090.3938
Ca260.24130.15660.5423
Ca270.73930.84740.3946
Ca280.24320.73020.4678
Ca290.75210.25930.4644
H10.81450.44690.7616
H20.42440.51220.1875
H30.49770.50710.7440
H40.94210.49530.1944
Na10.90240.45070.8751
O10.48340.12950.4907
O20.65600.96230.4594
O30.32540.96170.4539
O40.02800.23140.8684
O50.71110.70080.0350
O60.73840.64120.8858
O70.25200.39960.0638
O80.76130.90900.8632
O90.24570.11530.0729
O100.93110.60830.1002
O110.19360.41180.8365
O120.58590.60250.1108
O130.28850.18190.8281
O140.75150.84570.1064
O150.94250.72230.8192
O160.43790.27120.1241
O170.57610.74040.8152
O180.06970.27510.1257
O190.25770.90260.7866
O200.74560.11390.1511
O210.79580.97980.7693
O220.25250.03240.1666
O230.95500.21700.7692
O240.42150.80390.1622
O250.58720.18920.7654
O260.06160.80960.1670
O270.76370.50620.7380
O280.28470.50460.1890
O290.35500.51380.7444
O300.80250.48590.1936
O310.09870.77670.7225
O320.56980.20600.2201
O330.45570.82810.7191
O340.93330.18100.2205
O350.22800.03170.7113
O360.72410.96420.2227
O370.79010.12610.6973
O380.26010.87900.2365
O390.11910.34170.6802
O400.57560.68440.2570
O410.46330.28060.6691
O420.93310.71460.2605
O430.76040.82800.6566
O440.24770.16580.2830
O450.59170.58640.6481
O460.08430.40500.2763
O470.95290.60190.6428
O480.43660.39990.2934
O490.27560.83460.6289
O500.77380.16220.3073
O510.22360.16230.6197
O520.73250.84560.3157
O530.27570.43270.6106
O540.75330.57560.3225
O550.74410.08110.6040
O560.24300.90650.3334
O570.85930.33970.5967
O580.22120.63230.3353
O590.74970.69320.5809
O600.20480.32130.3524
O610.43250.93340.5591
O620.90440.06900.3806
O630.07430.92840.5660
O640.54840.08460.3674
O650.25450.69480.5549
O660.74980.31370.3784
O670.87070.16730.5313
O680.42950.74980.3902
O690.55030.26900.5618
O700.06770.77800.3957
O710.25250.40800.5109
O720.74540.59170.4247
O730.78850.47560.5021
O740.18250.51620.4347
O750.91250.72600.4887
O760.44310.34300.4380
O770.55450.67420.4928
O780.09870.25630.4507
P10.74590.68960.0835
P20.75540.74730.8482
P30.25220.26980.0934
P40.78430.13400.7488
P50.24920.87680.1851
P60.25850.88580.7345
P70.74230.11730.2030
P80.27040.30580.6439
P90.74810.70270.2891
P100.76250.68140.6328
P110.24290.32060.3012
P120.26150.84510.5770
P130.74450.16010.3588
P140.75300.21490.5732
P150.24100.77130.3633
P160.75080.61770.4761
P170.24600.37840.4597
 

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