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
| 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 |
For all compounds, program(s) used to solve structure: CRYSTAL14; program(s) used to refine structure: CRYSTAL14.
Crystal data top
H24O96P18Ca30 | c = 25.0000 (1) Å |
Trigonal, P3 | T = 0 K |
a = 9.3304 (1) Å | |
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 | x | y | z | Biso*/Beq | |
Ca1 | 0.6667 | 0.3333 | 0.8737 | | |
Ca2 | 0.7463 | 0.9912 | 0.8202 | | |
Ca5 | 0.6667 | 0.3333 | 0.7487 | | |
Ca6 | 0.3333 | 0.6667 | 0.7496 | | |
Ca7 | 0.2463 | 0.9899 | 0.6827 | | |
Ca10 | 0.3333 | 0.6667 | 0.6098 | | |
Ca11 | 0.6667 | 0.3333 | 0.6123 | | |
Ca12 | 0.7556 | 0.0085 | 0.5419 | | |
Ca15 | 0.6667 | 0.3333 | 0.4730 | | |
Ca16 | 0.3333 | 0.6667 | 0.4722 | | |
Ca17 | 0.2462 | 0.9917 | 0.4033 | | |
Ca20 | 0.3333 | 0.6667 | 0.3335 | | |
Ca21 | 0.6667 | 0.3333 | 0.3353 | | |
Ca22 | 0.7571 | 0.0120 | 0.2614 | | |
Ca25 | 0.6667 | 0.3333 | 0.1963 | | |
Ca26 | 0.3333 | 0.6667 | 0.1980 | | |
Ca27 | 0.2367 | 0.0032 | 0.1238 | | |
Ca30 | 0.3333 | 0.6667 | 0.0743 | | |
H1 | 0.0000 | 0.0000 | 0.8375 | | |
H2 | 0.0000 | 0.0000 | 0.7230 | | |
H3 | 0.0000 | 0.0000 | 0.5941 | | |
H4 | 0.0000 | 0.0000 | 0.4517 | | |
H5 | 0.0000 | 0.0000 | 0.3193 | | |
H6 | 0.0000 | 0.0000 | 0.1973 | | |
O1 | 0.7424 | 0.7690 | 0.8672 | | |
O4 | 0.0000 | 0.0000 | 0.7986 | | |
O5 | 0.7250 | 0.5372 | 0.8136 | | |
O8 | 0.4710 | 0.4815 | 0.8605 | | |
O11 | 0.5782 | 0.6956 | 0.7825 | | |
O14 | 0.3154 | 0.2494 | 0.7293 | | |
O17 | 0.0000 | 0.0000 | 0.6838 | | |
O18 | 0.3171 | 0.4822 | 0.6793 | | |
O21 | 0.5830 | 0.4654 | 0.6850 | | |
O24 | 0.3492 | 0.2567 | 0.6302 | | |
O27 | 0.6512 | 0.7404 | 0.5940 | | |
O30 | 0.0000 | 0.0000 | 0.5552 | | |
O31 | 0.6769 | 0.5161 | 0.5431 | | |
O34 | 0.4125 | 0.5341 | 0.5395 | | |
O37 | 0.6707 | 0.7520 | 0.4941 | | |
O40 | 0.3442 | 0.2537 | 0.4536 | | |
O43 | 0.0000 | 0.0000 | 0.4128 | | |
O44 | 0.3213 | 0.4822 | 0.4046 | | |
O47 | 0.5868 | 0.4657 | 0.4024 | | |
O50 | 0.3331 | 0.2518 | 0.3535 | | |
O53 | 0.6408 | 0.7385 | 0.3166 | | |
O56 | 0.0000 | 0.0000 | 0.2806 | | |
O57 | 0.6854 | 0.5186 | 0.2680 | | |
O60 | 0.4196 | 0.5331 | 0.2583 | | |
O63 | 0.6984 | 0.7556 | 0.2186 | | |
O66 | 0.4221 | 0.3036 | 0.1639 | | |
O69 | 0.0000 | 0.0000 | 0.1587 | | |
O70 | 0.2749 | 0.4633 | 0.1353 | | |
O73 | 0.5273 | 0.5214 | 0.0865 | | |
O76 | 0.2524 | 0.2342 | 0.0805 | | |
P1 | 0.6228 | 0.6222 | 0.8324 | | |
P4 | 0.3905 | 0.3656 | 0.6808 | | |
P7 | 0.6047 | 0.6337 | 0.5427 | | |
P10 | 0.3944 | 0.3651 | 0.4034 | | |
P13 | 0.6112 | 0.6345 | 0.2654 | | |
P16 | 0.3773 | 0.3802 | 0.1152 | | |
(cohap_001_ab-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 9.3640 (1) Å | γ = 120.0328 (1)° |
b = 9.3472 (1) Å | T = 0 K |
c = 25.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.6181 | 0.6105 | 0.8320 | | |
C2 | 0.0278 | 0.0405 | 0.7779 | | |
Ca1 | 0.7900 | 0.0375 | 0.8429 | | |
Ca2 | 0.0344 | 0.7242 | 0.8445 | | |
Ca3 | 0.2635 | 0.2435 | 0.8499 | | |
Ca4 | 0.6780 | 0.3265 | 0.7792 | | |
Ca5 | 0.3789 | 0.6899 | 0.7906 | | |
Ca6 | 0.2687 | 0.9800 | 0.7101 | | |
Ca7 | 0.0162 | 0.2653 | 0.7040 | | |
Ca8 | 0.7516 | 0.7491 | 0.7085 | | |
Ca9 | 0.3395 | 0.6476 | 0.6413 | | |
Ca10 | 0.6643 | 0.3463 | 0.6372 | | |
Ca11 | 0.7538 | 0.0050 | 0.5693 | | |
Ca12 | 0.9928 | 0.7424 | 0.5670 | | |
Ca13 | 0.2541 | 0.2403 | 0.5698 | | |
Ca14 | 0.6595 | 0.3188 | 0.4990 | | |
Ca15 | 0.3349 | 0.6763 | 0.5001 | | |
Ca16 | 0.2460 | 0.9909 | 0.4307 | | |
Ca17 | 0.0053 | 0.2537 | 0.4319 | | |
Ca18 | 0.7472 | 0.7588 | 0.4284 | | |
Ca19 | 0.3288 | 0.6579 | 0.3612 | | |
Ca20 | 0.6622 | 0.3484 | 0.3609 | | |
Ca21 | 0.7600 | 0.0130 | 0.2899 | | |
Ca22 | 0.9834 | 0.7302 | 0.2849 | | |
Ca23 | 0.2514 | 0.2478 | 0.2919 | | |
Ca24 | 0.6557 | 0.3169 | 0.2203 | | |
Ca25 | 0.3401 | 0.6988 | 0.2248 | | |
Ca26 | 0.2412 | 0.0150 | 0.1563 | | |
Ca27 | 0.9903 | 0.2285 | 0.1576 | | |
Ca28 | 0.7490 | 0.7671 | 0.1488 | | |
Ca29 | 0.2946 | 0.6249 | 0.1012 | | |
H1 | 0.0034 | 0.9887 | 0.6160 | | |
H2 | 0.0019 | 0.9944 | 0.4797 | | |
H3 | 0.0002 | 0.9760 | 0.3414 | | |
H4 | 0.9865 | 0.9838 | 0.2244 | | |
Na1 | 0.6992 | 0.3685 | 0.9065 | | |
O1 | 0.6642 | 0.7456 | 0.8040 | | |
O2 | 0.2507 | 0.9386 | 0.8916 | | |
O3 | 0.0632 | 0.2856 | 0.8922 | | |
O4 | 0.7227 | 0.5708 | 0.8494 | | |
O5 | 0.4887 | 0.1828 | 0.8501 | | |
O6 | 0.8359 | 0.2983 | 0.8445 | | |
O7 | 0.4621 | 0.5186 | 0.8413 | | |
O8 | 0.5157 | 0.9247 | 0.8643 | | |
O9 | 0.9822 | 0.5150 | 0.9121 | | |
O10 | 0.3132 | 0.9076 | 0.7968 | | |
O11 | 0.1293 | 0.5289 | 0.8277 | | |
O12 | 0.3606 | 0.2372 | 0.7597 | | |
O13 | 0.7277 | 0.0878 | 0.7591 | | |
O14 | 0.9164 | 0.6444 | 0.7576 | | |
O15 | 0.3183 | 0.4671 | 0.7177 | | |
O16 | 0.5239 | 0.8268 | 0.7096 | | |
O17 | 0.1625 | 0.6729 | 0.7042 | | |
O18 | 0.5911 | 0.4659 | 0.7107 | | |
O19 | 0.5468 | 0.1072 | 0.6906 | | |
O20 | 0.8785 | 0.4060 | 0.7026 | | |
O21 | 0.3417 | 0.2543 | 0.6603 | | |
O22 | 0.7781 | 0.0507 | 0.6636 | | |
O23 | 0.9118 | 0.6598 | 0.6577 | | |
O24 | 0.6471 | 0.7258 | 0.6201 | | |
O25 | 0.2420 | 0.9176 | 0.6177 | | |
O26 | 0.1057 | 0.3563 | 0.6202 | | |
O27 | 0.9974 | 0.9956 | 0.5774 | | |
O28 | 0.6808 | 0.5165 | 0.5647 | | |
O29 | 0.4827 | 0.1577 | 0.5698 | | |
O30 | 0.8395 | 0.3130 | 0.5749 | | |
O31 | 0.4120 | 0.5279 | 0.5638 | | |
O32 | 0.4646 | 0.8745 | 0.5768 | | |
O33 | 0.1173 | 0.5812 | 0.5647 | | |
O34 | 0.6657 | 0.7541 | 0.5197 | | |
O35 | 0.2665 | 0.9070 | 0.5184 | | |
O36 | 0.0720 | 0.3154 | 0.5220 | | |
O37 | 0.3469 | 0.2489 | 0.4814 | | |
O38 | 0.7280 | 0.0897 | 0.4825 | | |
O39 | 0.9193 | 0.6733 | 0.4771 | | |
O40 | 0.0023 | 0.0031 | 0.4410 | | |
O41 | 0.3171 | 0.4792 | 0.4352 | | |
O42 | 0.5136 | 0.8373 | 0.4304 | | |
O43 | 0.1569 | 0.6733 | 0.4286 | | |
O44 | 0.5856 | 0.4696 | 0.4315 | | |
O45 | 0.5349 | 0.1206 | 0.4221 | | |
O46 | 0.8731 | 0.4115 | 0.4328 | | |
O47 | 0.3353 | 0.2577 | 0.3816 | | |
O48 | 0.7587 | 0.0720 | 0.3834 | | |
O49 | 0.9073 | 0.6492 | 0.3772 | | |
O50 | 0.6495 | 0.7397 | 0.3406 | | |
O51 | 0.2434 | 0.9051 | 0.3431 | | |
O52 | 0.0938 | 0.3620 | 0.3461 | | |
O53 | 0.9998 | 0.9887 | 0.3030 | | |
O54 | 0.6761 | 0.5200 | 0.2877 | | |
O55 | 0.4699 | 0.1650 | 0.2945 | | |
O56 | 0.8299 | 0.3226 | 0.2982 | | |
O57 | 0.4088 | 0.5362 | 0.2878 | | |
O58 | 0.4688 | 0.8893 | 0.2956 | | |
O59 | 0.1153 | 0.5754 | 0.2833 | | |
O60 | 0.6654 | 0.7532 | 0.2403 | | |
O61 | 0.2551 | 0.9190 | 0.2435 | | |
O62 | 0.0380 | 0.2805 | 0.2507 | | |
O63 | 0.4058 | 0.3015 | 0.1978 | | |
O64 | 0.7082 | 0.0965 | 0.2025 | | |
O65 | 0.8855 | 0.5637 | 0.1930 | | |
O66 | 0.9914 | 0.9842 | 0.1858 | | |
O67 | 0.2651 | 0.4671 | 0.1724 | | |
O68 | 0.5101 | 0.8248 | 0.1515 | | |
O69 | 0.1778 | 0.7379 | 0.1523 | | |
O70 | 0.5098 | 0.5208 | 0.1200 | | |
O71 | 0.5162 | 0.0971 | 0.1342 | | |
O72 | 0.9962 | 0.4669 | 0.1136 | | |
O73 | 0.2363 | 0.2416 | 0.1145 | | |
O74 | 0.7611 | 0.0421 | 0.1092 | | |
O75 | 0.9290 | 0.7076 | 0.1046 | | |
O76 | 0.0518 | 0.1876 | 0.7857 | | |
O77 | 0.0145 | 0.9577 | 0.8204 | | |
O78 | 0.0157 | 0.9869 | 0.7292 | | |
P1 | 0.3949 | 0.9888 | 0.8528 | | |
P2 | 0.0109 | 0.4086 | 0.8713 | | |
P3 | 0.3991 | 0.3578 | 0.7124 | | |
P4 | 0.6417 | 0.0165 | 0.7052 | | |
P5 | 0.9736 | 0.5988 | 0.7058 | | |
P6 | 0.6035 | 0.6298 | 0.5667 | | |
P7 | 0.3664 | 0.9676 | 0.5714 | | |
P8 | 0.0293 | 0.3904 | 0.5699 | | |
P9 | 0.3937 | 0.3660 | 0.4326 | | |
P10 | 0.6322 | 0.0271 | 0.4290 | | |
P11 | 0.9680 | 0.6036 | 0.4289 | | |
P12 | 0.6009 | 0.6349 | 0.2890 | | |
P13 | 0.3618 | 0.9742 | 0.2952 | | |
P14 | 0.0173 | 0.3860 | 0.2943 | | |
P15 | 0.3632 | 0.3825 | 0.1504 | | |
P16 | 0.6217 | 0.0186 | 0.1472 | | |
P17 | 0.9879 | 0.6137 | 0.1399 | | |
(cohap_001_a-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 9.3300 (1) Å | γ = 119.7057 (1)° |
b = 9.2795 (1) Å | T = 0 K |
c = 20.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.5903 | 0.6045 | 0.1105 | | |
C2 | 0.0446 | 0.9855 | 0.3436 | | |
Ca1 | 0.6939 | 0.3326 | 0.5073 | | |
Ca2 | 0.7211 | 0.9969 | 0.4321 | | |
Ca3 | 0.9912 | 0.7552 | 0.4414 | | |
Ca4 | 0.2379 | 0.2423 | 0.4340 | | |
Ca5 | 0.6424 | 0.3555 | 0.3469 | | |
Ca6 | 0.3387 | 0.6651 | 0.3509 | | |
Ca7 | 0.2569 | 0.9891 | 0.2496 | | |
Ca8 | 0.0055 | 0.2735 | 0.2634 | | |
Ca9 | 0.7359 | 0.7627 | 0.2668 | | |
Ca10 | 0.3292 | 0.6715 | 0.1662 | | |
Ca11 | 0.6612 | 0.3224 | 0.1724 | | |
Ca12 | 0.7499 | 0.0155 | 0.0862 | | |
Ca13 | 0.9879 | 0.7472 | 0.0884 | | |
Ca14 | 0.2469 | 0.2401 | 0.0826 | | |
Ca15 | 0.6584 | 0.3556 | 0.0014 | | |
Ca16 | 0.2608 | 0.9940 | 0.9120 | | |
Ca17 | 0.0085 | 0.2592 | 0.9120 | | |
Ca18 | 0.7567 | 0.7714 | 0.9017 | | |
Ca19 | 0.3282 | 0.6671 | 0.8268 | | |
Ca20 | 0.6618 | 0.3247 | 0.8286 | | |
Ca21 | 0.7477 | 0.0046 | 0.7357 | | |
Ca22 | 0.9819 | 0.7450 | 0.7337 | | |
Ca23 | 0.2625 | 0.2456 | 0.7344 | | |
Ca24 | 0.6773 | 0.3381 | 0.6505 | | |
Ca25 | 0.3044 | 0.6442 | 0.6536 | | |
Ca26 | 0.2359 | 0.9919 | 0.5611 | | |
Ca27 | 0.9912 | 0.2276 | 0.5653 | | |
Ca28 | 0.7690 | 0.7613 | 0.5669 | | |
Ca29 | 0.3701 | 0.6755 | 0.4991 | | |
H1 | 0.9875 | 0.9992 | 0.1478 | | |
H2 | 0.0119 | 0.0050 | 0.9635 | | |
H3 | 0.0157 | 0.0169 | 0.8047 | | |
H4 | 0.0096 | 0.0020 | 0.6543 | | |
Na1 | 0.3132 | 0.6532 | 0.9946 | | |
O1 | 0.6979 | 0.7762 | 0.4915 | | |
O2 | 0.2337 | 0.9428 | 0.4936 | | |
O3 | 0.0059 | 0.2475 | 0.4815 | | |
O4 | 0.6977 | 0.5333 | 0.4423 | | |
O5 | 0.4615 | 0.1950 | 0.4393 | | |
O6 | 0.8014 | 0.2810 | 0.4134 | | |
O7 | 0.4166 | 0.5136 | 0.4584 | | |
O8 | 0.5512 | 0.0550 | 0.5178 | | |
O9 | 0.0055 | 0.5252 | 0.4752 | | |
O10 | 0.6066 | 0.7066 | 0.3720 | | |
O11 | 0.4275 | 0.9057 | 0.4113 | | |
O12 | 0.1021 | 0.4121 | 0.3749 | | |
O13 | 0.3524 | 0.2859 | 0.3236 | | |
O14 | 0.7516 | 0.0544 | 0.3136 | | |
O15 | 0.8873 | 0.6410 | 0.3286 | | |
O16 | 0.3084 | 0.4852 | 0.2536 | | |
O17 | 0.5033 | 0.8385 | 0.2536 | | |
O18 | 0.1557 | 0.6874 | 0.2699 | | |
O19 | 0.5797 | 0.4771 | 0.2473 | | |
O20 | 0.5382 | 0.1291 | 0.2680 | | |
O21 | 0.8759 | 0.4274 | 0.2506 | | |
O22 | 0.3232 | 0.2434 | 0.1982 | | |
O23 | 0.7295 | 0.0935 | 0.1928 | | |
O24 | 0.9329 | 0.7094 | 0.2068 | | |
O25 | 0.6531 | 0.7436 | 0.1425 | | |
O26 | 0.2695 | 0.8987 | 0.1474 | | |
O27 | 0.0744 | 0.3347 | 0.1488 | | |
O28 | 0.9893 | 0.9965 | 0.0994 | | |
O29 | 0.6811 | 0.5385 | 0.0946 | | |
O30 | 0.4808 | 0.1611 | 0.0874 | | |
O31 | 0.8317 | 0.3198 | 0.0819 | | |
O32 | 0.4368 | 0.5319 | 0.0934 | | |
O33 | 0.4666 | 0.8789 | 0.0706 | | |
O34 | 0.1117 | 0.5836 | 0.0857 | | |
O35 | 0.2364 | 0.9320 | 0.0267 | | |
O36 | 0.0804 | 0.3292 | 0.0250 | | |
O37 | 0.3519 | 0.2609 | 0.9743 | | |
O38 | 0.7604 | 0.0444 | 0.9721 | | |
O39 | 0.8978 | 0.6648 | 0.9755 | | |
O40 | 0.0188 | 0.0085 | 0.9151 | | |
O41 | 0.3069 | 0.4717 | 0.9096 | | |
O42 | 0.5118 | 0.8304 | 0.9115 | | |
O43 | 0.1522 | 0.6856 | 0.9147 | | |
O44 | 0.5889 | 0.4859 | 0.9143 | | |
O45 | 0.5497 | 0.1225 | 0.9257 | | |
O46 | 0.8732 | 0.4159 | 0.9163 | | |
O47 | 0.3614 | 0.2599 | 0.8484 | | |
O48 | 0.7395 | 0.0818 | 0.8500 | | |
O49 | 0.9077 | 0.6614 | 0.8496 | | |
O50 | 0.6343 | 0.7346 | 0.8015 | | |
O51 | 0.2630 | 0.9080 | 0.8020 | | |
O52 | 0.0950 | 0.3459 | 0.8029 | | |
O53 | 0.0017 | 0.0053 | 0.7566 | | |
O54 | 0.6764 | 0.5069 | 0.7444 | | |
O55 | 0.4828 | 0.1589 | 0.7374 | | |
O56 | 0.8338 | 0.3078 | 0.7424 | | |
O57 | 0.4204 | 0.5331 | 0.7254 | | |
O58 | 0.4591 | 0.8709 | 0.7305 | | |
O59 | 0.1090 | 0.5806 | 0.7386 | | |
O60 | 0.7132 | 0.7542 | 0.6830 | | |
O61 | 0.2429 | 0.9264 | 0.6774 | | |
O62 | 0.0742 | 0.3246 | 0.6787 | | |
O63 | 0.4323 | 0.3124 | 0.6102 | | |
O64 | 0.7002 | 0.1096 | 0.6191 | | |
O65 | 0.8975 | 0.6049 | 0.6231 | | |
O66 | 0.0095 | 0.0026 | 0.6060 | | |
O67 | 0.2662 | 0.4510 | 0.5675 | | |
O68 | 0.5334 | 0.8028 | 0.5862 | | |
O69 | 0.1792 | 0.6997 | 0.5646 | | |
O70 | 0.5266 | 0.5264 | 0.5123 | | |
O71 | 0.4814 | 0.9987 | 0.5221 | | |
O72 | 0.9228 | 0.4278 | 0.5343 | | |
O73 | 0.2695 | 0.2241 | 0.5038 | | |
O74 | 0.7595 | 0.9999 | 0.5143 | | |
O75 | 0.9595 | 0.7237 | 0.5078 | | |
O76 | 0.1569 | 0.9472 | 0.3551 | | |
O77 | 0.9657 | 0.9947 | 0.3947 | | |
O78 | 0.0168 | 0.0145 | 0.2824 | | |
P1 | 0.5998 | 0.6314 | 0.4438 | | |
P2 | 0.4097 | 0.0142 | 0.4666 | | |
P3 | 0.9873 | 0.3722 | 0.4371 | | |
P4 | 0.3884 | 0.3738 | 0.2553 | | |
P5 | 0.6278 | 0.0268 | 0.2581 | | |
P6 | 0.9672 | 0.6178 | 0.2641 | | |
P7 | 0.3668 | 0.9696 | 0.0810 | | |
P8 | 0.0226 | 0.3919 | 0.0851 | | |
P9 | 0.3982 | 0.3723 | 0.9112 | | |
P10 | 0.6362 | 0.0174 | 0.9152 | | |
P11 | 0.9636 | 0.6099 | 0.9141 | | |
P12 | 0.6095 | 0.6291 | 0.7381 | | |
P13 | 0.3644 | 0.9686 | 0.7367 | | |
P14 | 0.0239 | 0.3878 | 0.7411 | | |
P15 | 0.3803 | 0.3757 | 0.5471 | | |
P16 | 0.6193 | 0.9872 | 0.5594 | | |
P17 | 0.9853 | 0.6076 | 0.5550 | | |
(cohap_001_a-surf_na6)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 9.3350 (1) Å | γ = 119.8061 (1)° |
b = 9.2869 (1) Å | T = 0 K |
c = 25.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.5878 | 0.6072 | 0.5825 | | |
C2 | 0.0463 | 0.9892 | 0.7705 | | |
Ca1 | 0.6970 | 0.3385 | 0.9018 | | |
Ca2 | 0.7245 | 0.0022 | 0.8415 | | |
Ca3 | 0.9949 | 0.7593 | 0.8484 | | |
Ca4 | 0.2405 | 0.2453 | 0.8427 | | |
Ca5 | 0.6463 | 0.3592 | 0.7731 | | |
Ca6 | 0.3423 | 0.6694 | 0.7771 | | |
Ca7 | 0.2591 | 0.9954 | 0.6953 | | |
Ca8 | 0.0087 | 0.2777 | 0.7065 | | |
Ca9 | 0.7386 | 0.7657 | 0.7084 | | |
Ca10 | 0.3339 | 0.6784 | 0.6313 | | |
Ca11 | 0.6629 | 0.3259 | 0.6329 | | |
Ca12 | 0.7522 | 0.0187 | 0.5638 | | |
Ca13 | 0.9857 | 0.7476 | 0.5644 | | |
Ca14 | 0.2482 | 0.2404 | 0.5598 | | |
Ca15 | 0.6613 | 0.3553 | 0.4939 | | |
Ca16 | 0.3167 | 0.6479 | 0.4915 | | |
Ca17 | 0.2534 | 0.9920 | 0.4236 | | |
Ca18 | 0.0053 | 0.2485 | 0.4229 | | |
Ca19 | 0.3343 | 0.6682 | 0.3538 | | |
Ca20 | 0.6638 | 0.3238 | 0.3579 | | |
Ca21 | 0.7445 | 0.9989 | 0.2843 | | |
Ca22 | 0.9774 | 0.7396 | 0.2829 | | |
Ca23 | 0.2537 | 0.2353 | 0.2825 | | |
Ca24 | 0.6738 | 0.3353 | 0.2161 | | |
Ca25 | 0.3059 | 0.6380 | 0.2171 | | |
Ca26 | 0.2340 | 0.9908 | 0.1443 | | |
Ca27 | 0.9882 | 0.2248 | 0.1471 | | |
Ca28 | 0.7660 | 0.7583 | 0.1481 | | |
Ca29 | 0.3650 | 0.6727 | 0.0939 | | |
H1 | 0.9898 | 0.0027 | 0.6138 | | |
H2 | 0.9708 | 0.9680 | 0.4622 | | |
H3 | 0.9968 | 0.9975 | 0.3417 | | |
H4 | 0.0024 | 0.9946 | 0.2183 | | |
Na1 | 0.7570 | 0.7572 | 0.4098 | | |
O1 | 0.6990 | 0.7804 | 0.8891 | | |
O2 | 0.2364 | 0.9495 | 0.8905 | | |
O3 | 0.0105 | 0.2530 | 0.8810 | | |
O4 | 0.7015 | 0.5389 | 0.8494 | | |
O5 | 0.4654 | 0.2002 | 0.8468 | | |
O6 | 0.8049 | 0.2864 | 0.8272 | | |
O7 | 0.4193 | 0.5178 | 0.8613 | | |
O8 | 0.5535 | 0.0607 | 0.9104 | | |
O9 | 0.0113 | 0.5313 | 0.8759 | | |
O10 | 0.6117 | 0.7129 | 0.7931 | | |
O11 | 0.4298 | 0.9100 | 0.8253 | | |
O12 | 0.1047 | 0.4163 | 0.7954 | | |
O13 | 0.3528 | 0.2859 | 0.7536 | | |
O14 | 0.7564 | 0.0641 | 0.7471 | | |
O15 | 0.8907 | 0.6441 | 0.7581 | | |
O16 | 0.3123 | 0.4889 | 0.6987 | | |
O17 | 0.5087 | 0.8430 | 0.7002 | | |
O18 | 0.1595 | 0.6920 | 0.7113 | | |
O19 | 0.5835 | 0.4807 | 0.6942 | | |
O20 | 0.5408 | 0.1330 | 0.7097 | | |
O21 | 0.8799 | 0.4315 | 0.6953 | | |
O22 | 0.3295 | 0.2501 | 0.6529 | | |
O23 | 0.7319 | 0.0954 | 0.6499 | | |
O24 | 0.9361 | 0.7135 | 0.6606 | | |
O25 | 0.6487 | 0.7427 | 0.6101 | | |
O26 | 0.2748 | 0.9037 | 0.6145 | | |
O27 | 0.0776 | 0.3348 | 0.6145 | | |
O28 | 0.9907 | 0.9986 | 0.5750 | | |
O29 | 0.6750 | 0.5371 | 0.5716 | | |
O30 | 0.4858 | 0.1611 | 0.5648 | | |
O31 | 0.8380 | 0.3266 | 0.5619 | | |
O32 | 0.4362 | 0.5415 | 0.5656 | | |
O33 | 0.4663 | 0.8759 | 0.5528 | | |
O34 | 0.1195 | 0.5903 | 0.5664 | | |
O35 | 0.2386 | 0.9274 | 0.5172 | | |
O36 | 0.0931 | 0.3479 | 0.5150 | | |
O37 | 0.3532 | 0.2629 | 0.4757 | | |
O38 | 0.7591 | 0.0576 | 0.4747 | | |
O39 | 0.8998 | 0.6540 | 0.4776 | | |
O40 | 0.0168 | 0.0072 | 0.4270 | | |
O41 | 0.3123 | 0.4741 | 0.4239 | | |
O42 | 0.5057 | 0.8298 | 0.4287 | | |
O43 | 0.1543 | 0.6788 | 0.4299 | | |
O44 | 0.5897 | 0.4767 | 0.4242 | | |
O45 | 0.5437 | 0.1205 | 0.4358 | | |
O46 | 0.8746 | 0.4089 | 0.4291 | | |
O47 | 0.3481 | 0.2522 | 0.3747 | | |
O48 | 0.7316 | 0.0768 | 0.3757 | | |
O49 | 0.9170 | 0.6545 | 0.3748 | | |
O50 | 0.6208 | 0.7308 | 0.3355 | | |
O51 | 0.2677 | 0.9024 | 0.3380 | | |
O52 | 0.0956 | 0.3481 | 0.3378 | | |
O53 | 0.9957 | 0.9986 | 0.3028 | | |
O54 | 0.6768 | 0.5078 | 0.2919 | | |
O55 | 0.4828 | 0.1581 | 0.2866 | | |
O56 | 0.8329 | 0.3058 | 0.2894 | | |
O57 | 0.4161 | 0.5230 | 0.2742 | | |
O58 | 0.4553 | 0.8696 | 0.2760 | | |
O59 | 0.1093 | 0.5781 | 0.2841 | | |
O60 | 0.7081 | 0.7499 | 0.2412 | | |
O61 | 0.2370 | 0.9344 | 0.2393 | | |
O62 | 0.0698 | 0.3164 | 0.2385 | | |
O63 | 0.4305 | 0.3080 | 0.1818 | | |
O64 | 0.6964 | 0.1079 | 0.1894 | | |
O65 | 0.8930 | 0.6008 | 0.1936 | | |
O66 | 0.0056 | 0.9999 | 0.1797 | | |
O67 | 0.2637 | 0.4470 | 0.1486 | | |
O68 | 0.5321 | 0.8003 | 0.1628 | | |
O69 | 0.1784 | 0.6996 | 0.1488 | | |
O70 | 0.5234 | 0.5235 | 0.1038 | | |
O71 | 0.4776 | 0.9945 | 0.1118 | | |
O72 | 0.9255 | 0.4284 | 0.1221 | | |
O73 | 0.2659 | 0.2205 | 0.0972 | | |
O74 | 0.7578 | 0.9995 | 0.1056 | | |
O75 | 0.9609 | 0.7239 | 0.1019 | | |
O76 | 0.1582 | 0.9505 | 0.7796 | | |
O77 | 0.9683 | 0.9992 | 0.8115 | | |
O78 | 0.0180 | 0.0180 | 0.7216 | | |
P1 | 0.6032 | 0.6365 | 0.8504 | | |
P2 | 0.4127 | 0.0196 | 0.8691 | | |
P3 | 0.9914 | 0.3774 | 0.8456 | | |
P4 | 0.3920 | 0.3773 | 0.6995 | | |
P5 | 0.6318 | 0.0321 | 0.7025 | | |
P6 | 0.9707 | 0.6219 | 0.7064 | | |
P7 | 0.3692 | 0.9708 | 0.5608 | | |
P8 | 0.0275 | 0.3973 | 0.5646 | | |
P9 | 0.3999 | 0.3695 | 0.4238 | | |
P10 | 0.6331 | 0.0171 | 0.4286 | | |
P11 | 0.9634 | 0.6030 | 0.4272 | | |
P12 | 0.6047 | 0.6256 | 0.2858 | | |
P13 | 0.3629 | 0.9681 | 0.2847 | | |
P14 | 0.0230 | 0.3855 | 0.2878 | | |
P15 | 0.3778 | 0.3721 | 0.1317 | | |
P16 | 0.6168 | 0.9852 | 0.1416 | | |
P17 | 0.9848 | 0.6066 | 0.1397 | | |
(cohap_001_b-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 9.4139 (1) Å | γ = 120.4130 (1)° |
b = 9.3949 (1) Å | T = 0 K |
c = 25.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.6194 | 0.6186 | 0.8349 | | |
C2 | 0.0023 | 0.0057 | 0.5028 | | |
Ca1 | 0.7574 | 0.0187 | 0.8430 | | |
Ca2 | 0.0132 | 0.7708 | 0.8445 | | |
Ca3 | 0.2574 | 0.2565 | 0.8442 | | |
Ca4 | 0.6985 | 0.3439 | 0.7810 | | |
Ca5 | 0.3304 | 0.6781 | 0.7928 | | |
Ca6 | 0.2453 | 0.9932 | 0.7092 | | |
Ca7 | 0.0186 | 0.2602 | 0.7102 | | |
Ca8 | 0.7550 | 0.7574 | 0.7129 | | |
Ca9 | 0.3608 | 0.6834 | 0.6489 | | |
Ca10 | 0.6604 | 0.3298 | 0.6412 | | |
Ca11 | 0.7599 | 0.0204 | 0.5733 | | |
Ca12 | 0.9984 | 0.7197 | 0.5732 | | |
Ca13 | 0.2684 | 0.2457 | 0.5725 | | |
Ca14 | 0.6741 | 0.3372 | 0.5021 | | |
Ca15 | 0.3456 | 0.6718 | 0.5052 | | |
Ca16 | 0.2661 | 0.9780 | 0.4326 | | |
Ca17 | 0.0203 | 0.2820 | 0.4350 | | |
Ca18 | 0.7418 | 0.7545 | 0.4304 | | |
Ca19 | 0.3297 | 0.6536 | 0.3632 | | |
Ca20 | 0.6556 | 0.3449 | 0.3601 | | |
Ca21 | 0.7581 | 0.0069 | 0.2951 | | |
Ca22 | 0.9831 | 0.7261 | 0.2882 | | |
Ca23 | 0.2491 | 0.2438 | 0.2931 | | |
Ca24 | 0.6531 | 0.3091 | 0.2208 | | |
Ca25 | 0.3321 | 0.6917 | 0.2270 | | |
Ca26 | 0.2419 | 0.0128 | 0.1587 | | |
Ca27 | 0.9885 | 0.2233 | 0.1596 | | |
Ca28 | 0.7454 | 0.7650 | 0.1500 | | |
Ca29 | 0.2910 | 0.6209 | 0.1031 | | |
H1 | 0.0234 | 0.0378 | 0.8931 | | |
H2 | 0.0127 | 0.0158 | 0.7647 | | |
H3 | 0.0065 | 0.9732 | 0.3424 | | |
H4 | 0.9811 | 0.9756 | 0.2251 | | |
Na1 | 0.6726 | 0.3507 | 0.9043 | | |
O1 | 0.6849 | 0.7562 | 0.8080 | | |
O2 | 0.2531 | 0.9680 | 0.8949 | | |
O3 | 0.1049 | 0.3331 | 0.8989 | | |
O4 | 0.9891 | 0.0042 | 0.8564 | | |
O5 | 0.7135 | 0.5694 | 0.8562 | | |
O6 | 0.4876 | 0.1902 | 0.8437 | | |
O7 | 0.8465 | 0.3066 | 0.8563 | | |
O8 | 0.4621 | 0.5351 | 0.8401 | | |
O9 | 0.4858 | 0.9183 | 0.8575 | | |
O10 | 0.1071 | 0.5895 | 0.8586 | | |
O11 | 0.2724 | 0.9163 | 0.7984 | | |
O12 | 0.1029 | 0.3722 | 0.8004 | | |
O13 | 0.3185 | 0.2437 | 0.7569 | | |
O14 | 0.7567 | 0.1154 | 0.7621 | | |
O15 | 0.9131 | 0.6407 | 0.7635 | | |
O16 | 0.9982 | 0.0013 | 0.7262 | | |
O17 | 0.3258 | 0.4827 | 0.7087 | | |
O18 | 0.5352 | 0.8463 | 0.7203 | | |
O19 | 0.1708 | 0.6873 | 0.7141 | | |
O20 | 0.5903 | 0.4672 | 0.7182 | | |
O21 | 0.5358 | 0.1200 | 0.7092 | | |
O22 | 0.8897 | 0.4191 | 0.7035 | | |
O23 | 0.3640 | 0.2655 | 0.6590 | | |
O24 | 0.7537 | 0.0835 | 0.6637 | | |
O25 | 0.9307 | 0.6868 | 0.6653 | | |
O26 | 0.6723 | 0.7545 | 0.6233 | | |
O27 | 0.2488 | 0.9235 | 0.6188 | | |
O28 | 0.0607 | 0.2778 | 0.6111 | | |
O29 | 0.6833 | 0.5223 | 0.5743 | | |
O30 | 0.4823 | 0.1590 | 0.5698 | | |
O31 | 0.8445 | 0.3319 | 0.5728 | | |
O32 | 0.4194 | 0.5363 | 0.5758 | | |
O33 | 0.4783 | 0.8859 | 0.5840 | | |
O34 | 0.1228 | 0.5740 | 0.5995 | | |
O35 | 0.6604 | 0.7476 | 0.5228 | | |
O36 | 0.2795 | 0.8870 | 0.5202 | | |
O37 | 0.1083 | 0.4164 | 0.5194 | | |
O38 | 0.3469 | 0.2457 | 0.4831 | | |
O39 | 0.6678 | 0.0848 | 0.4895 | | |
O40 | 0.9033 | 0.6245 | 0.4851 | | |
O41 | 0.3224 | 0.4750 | 0.4351 | | |
O42 | 0.5070 | 0.8259 | 0.4327 | | |
O43 | 0.1501 | 0.6615 | 0.4299 | | |
O44 | 0.5853 | 0.4632 | 0.4318 | | |
O45 | 0.5390 | 0.1014 | 0.4062 | | |
O46 | 0.8642 | 0.4000 | 0.4249 | | |
O47 | 0.3324 | 0.2467 | 0.3834 | | |
O48 | 0.7799 | 0.0471 | 0.3990 | | |
O49 | 0.9070 | 0.6612 | 0.3837 | | |
O50 | 0.6462 | 0.7348 | 0.3421 | | |
O51 | 0.2372 | 0.8997 | 0.3433 | | |
O52 | 0.0960 | 0.3526 | 0.3471 | | |
O53 | 0.9979 | 0.9845 | 0.3042 | | |
O54 | 0.6770 | 0.5190 | 0.2889 | | |
O55 | 0.4633 | 0.1592 | 0.2934 | | |
O56 | 0.8270 | 0.3084 | 0.3022 | | |
O57 | 0.4085 | 0.5318 | 0.2886 | | |
O58 | 0.4665 | 0.8858 | 0.2979 | | |
O59 | 0.1098 | 0.5679 | 0.2874 | | |
O60 | 0.6663 | 0.7518 | 0.2420 | | |
O61 | 0.2523 | 0.9073 | 0.2444 | | |
O62 | 0.0373 | 0.2777 | 0.2520 | | |
O63 | 0.4075 | 0.3027 | 0.1986 | | |
O64 | 0.7089 | 0.0900 | 0.2061 | | |
O65 | 0.8888 | 0.5535 | 0.1964 | | |
O66 | 0.9915 | 0.9797 | 0.1865 | | |
O67 | 0.2620 | 0.4626 | 0.1740 | | |
O68 | 0.5040 | 0.8209 | 0.1548 | | |
O69 | 0.1733 | 0.7353 | 0.1518 | | |
O70 | 0.5044 | 0.5205 | 0.1205 | | |
O71 | 0.5194 | 0.0975 | 0.1392 | | |
O72 | 0.9945 | 0.4604 | 0.1155 | | |
O73 | 0.2343 | 0.2374 | 0.1163 | | |
O74 | 0.7564 | 0.0349 | 0.1123 | | |
O75 | 0.9138 | 0.6900 | 0.1076 | | |
O76 | 0.0377 | 0.9687 | 0.5487 | | |
O77 | 0.9460 | 0.1032 | 0.5036 | | |
O78 | 0.0202 | 0.9528 | 0.4569 | | |
P1 | 0.3769 | 0.9979 | 0.8504 | | |
P2 | 0.0408 | 0.4018 | 0.8557 | | |
P3 | 0.3996 | 0.3683 | 0.7111 | | |
P4 | 0.6413 | 0.0361 | 0.7130 | | |
P5 | 0.9816 | 0.6100 | 0.7107 | | |
P6 | 0.6113 | 0.6391 | 0.5739 | | |
P7 | 0.3737 | 0.9680 | 0.5729 | | |
P8 | 0.0332 | 0.3978 | 0.5755 | | |
P9 | 0.3941 | 0.3589 | 0.4333 | | |
P10 | 0.6271 | 0.0171 | 0.4321 | | |
P11 | 0.9615 | 0.5920 | 0.4311 | | |
P12 | 0.6003 | 0.6318 | 0.2900 | | |
P13 | 0.3586 | 0.9685 | 0.2962 | | |
P14 | 0.0150 | 0.3779 | 0.2968 | | |
P15 | 0.3610 | 0.3805 | 0.1516 | | |
P16 | 0.6200 | 0.0137 | 0.1512 | | |
P17 | 0.9833 | 0.6049 | 0.1419 | | |
(cohap_001_b-surf_na6)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 9.4014 (1) Å | γ = 120.6334 (1)° |
b = 9.4016 (1) Å | T = 0 K |
c = 25.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.6040 | 0.6053 | 0.8657 | | |
C2 | 0.0003 | 0.0043 | 0.5016 | | |
Ca1 | 0.6483 | 0.3498 | 0.9024 | | |
Ca2 | 0.7523 | 0.0184 | 0.8492 | | |
Ca3 | 0.0316 | 0.7696 | 0.8436 | | |
Ca4 | 0.2379 | 0.2437 | 0.8455 | | |
Ca5 | 0.7069 | 0.3394 | 0.7727 | | |
Ca6 | 0.3298 | 0.6641 | 0.7863 | | |
Ca7 | 0.2494 | 0.9970 | 0.7055 | | |
Ca8 | 0.0214 | 0.2439 | 0.7089 | | |
Ca9 | 0.3727 | 0.6820 | 0.6474 | | |
Ca10 | 0.6682 | 0.3433 | 0.6406 | | |
Ca11 | 0.7623 | 0.0197 | 0.5739 | | |
Ca12 | 0.9972 | 0.7165 | 0.5731 | | |
Ca13 | 0.2666 | 0.2408 | 0.5718 | | |
Ca14 | 0.6752 | 0.3367 | 0.5010 | | |
Ca15 | 0.3446 | 0.6722 | 0.5037 | | |
Ca16 | 0.2645 | 0.9777 | 0.4316 | | |
Ca17 | 0.0200 | 0.2819 | 0.4342 | | |
Ca18 | 0.7398 | 0.7535 | 0.4287 | | |
Ca19 | 0.3295 | 0.6536 | 0.3619 | | |
Ca20 | 0.6557 | 0.3458 | 0.3591 | | |
Ca21 | 0.7583 | 0.0079 | 0.2939 | | |
Ca22 | 0.9829 | 0.7261 | 0.2870 | | |
Ca23 | 0.2485 | 0.2437 | 0.2920 | | |
Ca24 | 0.6530 | 0.3091 | 0.2196 | | |
Ca25 | 0.3327 | 0.6926 | 0.2256 | | |
Ca26 | 0.2413 | 0.0129 | 0.1572 | | |
Ca27 | 0.9886 | 0.2240 | 0.1585 | | |
Ca28 | 0.7455 | 0.7660 | 0.1486 | | |
Ca29 | 0.2908 | 0.6209 | 0.1016 | | |
H1 | 0.0029 | 0.9992 | 0.8847 | | |
H2 | 0.9960 | 0.9881 | 0.7621 | | |
H3 | 0.0061 | 0.9730 | 0.3413 | | |
H4 | 0.9805 | 0.9755 | 0.2241 | | |
Na1 | 0.7614 | 0.7559 | 0.7026 | | |
O1 | 0.5864 | 0.7164 | 0.8416 | | |
O2 | 0.2546 | 0.0147 | 0.8910 | | |
O3 | 0.0530 | 0.2932 | 0.8980 | | |
O4 | 0.9749 | 0.9858 | 0.8470 | | |
O5 | 0.7492 | 0.6195 | 0.8738 | | |
O6 | 0.4890 | 0.2110 | 0.8341 | | |
O7 | 0.8412 | 0.3359 | 0.8527 | | |
O8 | 0.4784 | 0.4698 | 0.8836 | | |
O9 | 0.5371 | 0.0288 | 0.8919 | | |
O10 | 0.1205 | 0.5913 | 0.8694 | | |
O11 | 0.3276 | 0.9020 | 0.8118 | | |
O12 | 0.1081 | 0.3862 | 0.8033 | | |
O13 | 0.3051 | 0.2425 | 0.7573 | | |
O14 | 0.7547 | 0.1058 | 0.7655 | | |
O15 | 0.9217 | 0.6309 | 0.7659 | | |
O16 | 0.0033 | 0.9901 | 0.7234 | | |
O17 | 0.3263 | 0.4851 | 0.7107 | | |
O18 | 0.5339 | 0.8399 | 0.7223 | | |
O19 | 0.1793 | 0.7018 | 0.7142 | | |
O20 | 0.5888 | 0.4647 | 0.7213 | | |
O21 | 0.5431 | 0.1177 | 0.7085 | | |
O22 | 0.9063 | 0.4163 | 0.7043 | | |
O23 | 0.3640 | 0.2691 | 0.6600 | | |
O24 | 0.7605 | 0.0752 | 0.6664 | | |
O25 | 0.9241 | 0.6668 | 0.6644 | | |
O26 | 0.6685 | 0.7548 | 0.6191 | | |
O27 | 0.2450 | 0.9313 | 0.6168 | | |
O28 | 0.0618 | 0.2777 | 0.6100 | | |
O29 | 0.6836 | 0.5239 | 0.5714 | | |
O30 | 0.4849 | 0.1645 | 0.5697 | | |
O31 | 0.8463 | 0.3363 | 0.5742 | | |
O32 | 0.4161 | 0.5314 | 0.5734 | | |
O33 | 0.4796 | 0.8928 | 0.5861 | | |
O34 | 0.1306 | 0.5770 | 0.5993 | | |
O35 | 0.6530 | 0.7443 | 0.5190 | | |
O36 | 0.2843 | 0.8909 | 0.5195 | | |
O37 | 0.1045 | 0.4188 | 0.5183 | | |
O38 | 0.3446 | 0.2444 | 0.4822 | | |
O39 | 0.6694 | 0.0842 | 0.4892 | | |
O40 | 0.9047 | 0.6252 | 0.4841 | | |
O41 | 0.3222 | 0.4749 | 0.4342 | | |
O42 | 0.5052 | 0.8272 | 0.4312 | | |
O43 | 0.1512 | 0.6633 | 0.4287 | | |
O44 | 0.5848 | 0.4621 | 0.4309 | | |
O45 | 0.5395 | 0.1045 | 0.4065 | | |
O46 | 0.8645 | 0.4002 | 0.4239 | | |
O47 | 0.3303 | 0.2459 | 0.3825 | | |
O48 | 0.7795 | 0.0486 | 0.3980 | | |
O49 | 0.9065 | 0.6607 | 0.3826 | | |
O50 | 0.6451 | 0.7352 | 0.3407 | | |
O51 | 0.2367 | 0.9001 | 0.3421 | | |
O52 | 0.0955 | 0.3535 | 0.3461 | | |
O53 | 0.9972 | 0.9842 | 0.3032 | | |
O54 | 0.6767 | 0.5200 | 0.2877 | | |
O55 | 0.4634 | 0.1603 | 0.2924 | | |
O56 | 0.8263 | 0.3089 | 0.3010 | | |
O57 | 0.4072 | 0.5314 | 0.2871 | | |
O58 | 0.4667 | 0.8871 | 0.2968 | | |
O59 | 0.1102 | 0.5687 | 0.2861 | | |
O60 | 0.6656 | 0.7524 | 0.2406 | | |
O61 | 0.2521 | 0.9080 | 0.2431 | | |
O62 | 0.0367 | 0.2778 | 0.2511 | | |
O63 | 0.4080 | 0.3034 | 0.1971 | | |
O64 | 0.7088 | 0.0906 | 0.2046 | | |
O65 | 0.8887 | 0.5543 | 0.1952 | | |
O66 | 0.9914 | 0.9807 | 0.1855 | | |
O67 | 0.2623 | 0.4629 | 0.1726 | | |
O68 | 0.5044 | 0.8211 | 0.1532 | | |
O69 | 0.1743 | 0.7357 | 0.1507 | | |
O70 | 0.5049 | 0.5212 | 0.1188 | | |
O71 | 0.5188 | 0.0973 | 0.1376 | | |
O72 | 0.9935 | 0.4608 | 0.1142 | | |
O73 | 0.2337 | 0.2374 | 0.1148 | | |
O74 | 0.7571 | 0.0365 | 0.1107 | | |
O75 | 0.9153 | 0.6920 | 0.1065 | | |
O76 | 0.0322 | 0.9620 | 0.5472 | | |
O77 | 0.9500 | 0.1065 | 0.5035 | | |
O78 | 0.0172 | 0.9530 | 0.4553 | | |
P1 | 0.4002 | 0.0301 | 0.8578 | | |
P2 | 0.0338 | 0.4050 | 0.8576 | | |
P3 | 0.3997 | 0.3696 | 0.7127 | | |
P4 | 0.6444 | 0.0282 | 0.7145 | | |
P5 | 0.9869 | 0.6077 | 0.7110 | | |
P6 | 0.6087 | 0.6380 | 0.5705 | | |
P7 | 0.3753 | 0.9730 | 0.5725 | | |
P8 | 0.0357 | 0.4005 | 0.5753 | | |
P9 | 0.3928 | 0.3581 | 0.4325 | | |
P10 | 0.6270 | 0.0182 | 0.4315 | | |
P11 | 0.9618 | 0.5924 | 0.4300 | | |
P12 | 0.5996 | 0.6321 | 0.2886 | | |
P13 | 0.3584 | 0.9692 | 0.2950 | | |
P14 | 0.0149 | 0.3785 | 0.2957 | | |
P15 | 0.3611 | 0.3810 | 0.1501 | | |
P16 | 0.6201 | 0.0144 | 0.1496 | | |
P17 | 0.9835 | 0.6057 | 0.1407 | | |
Crystal data top
H24O96P18Ca30 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.9272 (1) Å | γ = 90.0000 (1)° |
b = 9.3505 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
Ca1 | 0.0026 | 0.9808 | 0.8429 | | |
Ca2 | 0.5026 | 0.0192 | 0.1420 | | |
Ca3 | 0.5026 | 0.9821 | 0.8439 | | |
Ca4 | 0.0026 | 0.0179 | 0.1410 | | |
Ca5 | 0.7478 | 0.4015 | 0.8423 | | |
Ca6 | 0.2478 | 0.5985 | 0.1426 | | |
Ca7 | 0.2586 | 0.5986 | 0.8330 | | |
Ca8 | 0.7586 | 0.4014 | 0.1520 | | |
Ca9 | 0.2483 | 0.2550 | 0.7721 | | |
Ca10 | 0.7483 | 0.7450 | 0.2129 | | |
Ca11 | 0.7503 | 0.7348 | 0.7616 | | |
Ca12 | 0.2503 | 0.2652 | 0.2233 | | |
Ca13 | 0.7506 | 0.3699 | 0.6966 | | |
Ca14 | 0.2506 | 0.6301 | 0.2884 | | |
Ca15 | 0.2500 | 0.6153 | 0.6944 | | |
Ca16 | 0.7500 | 0.3847 | 0.2905 | | |
Ca17 | 0.4966 | 0.0016 | 0.6743 | | |
Ca18 | 0.9966 | 0.9984 | 0.3106 | | |
Ca19 | 0.9969 | 0.9971 | 0.6752 | | |
Ca20 | 0.4969 | 0.0029 | 0.3097 | | |
Ca21 | 0.0010 | 0.4996 | 0.5825 | | |
Ca22 | 0.5010 | 0.5004 | 0.4024 | | |
Ca23 | 0.4998 | 0.4977 | 0.5832 | | |
Ca24 | 0.9998 | 0.5023 | 0.4017 | | |
Ca25 | 0.7496 | 0.8804 | 0.5613 | | |
Ca26 | 0.2496 | 0.1196 | 0.4236 | | |
Ca27 | 0.2486 | 0.1301 | 0.5607 | | |
Ca28 | 0.7486 | 0.8699 | 0.4242 | | |
Ca29 | 0.2493 | 0.7509 | 0.4943 | | |
Ca30 | 0.7493 | 0.2491 | 0.4906 | | |
H1 | 0.9163 | 0.4777 | 0.7684 | | |
H2 | 0.4163 | 0.5223 | 0.2166 | | |
H3 | 0.4480 | 0.4976 | 0.7625 | | |
H4 | 0.9480 | 0.5024 | 0.2224 | | |
H5 | 0.9255 | 0.9985 | 0.4923 | | |
H6 | 0.4255 | 0.0015 | 0.4926 | | |
O1 | 0.1922 | 0.2886 | 0.9213 | | |
O2 | 0.6922 | 0.7114 | 0.0636 | | |
O3 | 0.7613 | 0.5918 | 0.8936 | | |
O4 | 0.2613 | 0.4082 | 0.0914 | | |
O5 | 0.7520 | 0.8766 | 0.8845 | | |
O6 | 0.2520 | 0.1234 | 0.1004 | | |
O7 | 0.4267 | 0.3875 | 0.8594 | | |
O8 | 0.9267 | 0.6125 | 0.1255 | | |
O9 | 0.0837 | 0.3885 | 0.8446 | | |
O10 | 0.5837 | 0.6115 | 0.1403 | | |
O11 | 0.2545 | 0.1473 | 0.8502 | | |
O12 | 0.7545 | 0.8527 | 0.1347 | | |
O13 | 0.9412 | 0.7223 | 0.8326 | | |
O14 | 0.4412 | 0.2777 | 0.1523 | | |
O15 | 0.5741 | 0.7143 | 0.8323 | | |
O16 | 0.0741 | 0.2857 | 0.1526 | | |
O17 | 0.2568 | 0.8781 | 0.8064 | | |
O18 | 0.7568 | 0.1219 | 0.1785 | | |
O19 | 0.7455 | 0.9610 | 0.7911 | | |
O20 | 0.2455 | 0.0390 | 0.1938 | | |
O21 | 0.9325 | 0.1825 | 0.7926 | | |
O22 | 0.4325 | 0.8175 | 0.1923 | | |
O23 | 0.5723 | 0.1914 | 0.7923 | | |
O24 | 0.0723 | 0.8086 | 0.1927 | | |
O25 | 0.7768 | 0.4863 | 0.7672 | | |
O26 | 0.2768 | 0.5137 | 0.2177 | | |
O27 | 0.3081 | 0.5026 | 0.7636 | | |
O28 | 0.8081 | 0.4974 | 0.2213 | | |
O29 | 0.0723 | 0.7888 | 0.7388 | | |
O30 | 0.5723 | 0.2112 | 0.2461 | | |
O31 | 0.4361 | 0.8012 | 0.7363 | | |
O32 | 0.9361 | 0.1988 | 0.2486 | | |
O33 | 0.2417 | 0.0257 | 0.7344 | | |
O34 | 0.7417 | 0.9743 | 0.2505 | | |
O35 | 0.7524 | 0.1119 | 0.7206 | | |
O36 | 0.2524 | 0.8881 | 0.2643 | | |
O37 | 0.0780 | 0.2991 | 0.6993 | | |
O38 | 0.5780 | 0.7009 | 0.2856 | | |
O39 | 0.4367 | 0.2776 | 0.6946 | | |
O40 | 0.9367 | 0.7224 | 0.2903 | | |
O41 | 0.7505 | 0.8222 | 0.6757 | | |
O42 | 0.2505 | 0.1778 | 0.3092 | | |
O43 | 0.5723 | 0.5832 | 0.6725 | | |
O44 | 0.0723 | 0.4168 | 0.3124 | | |
O45 | 0.9304 | 0.5836 | 0.6712 | | |
O46 | 0.4304 | 0.4164 | 0.3138 | | |
O47 | 0.2414 | 0.8278 | 0.6520 | | |
O48 | 0.7414 | 0.1722 | 0.3329 | | |
O49 | 0.2340 | 0.1444 | 0.6399 | | |
O50 | 0.7340 | 0.8556 | 0.3450 | | |
O51 | 0.2526 | 0.4161 | 0.6339 | | |
O52 | 0.7526 | 0.5839 | 0.3510 | | |
O53 | 0.7535 | 0.0818 | 0.6239 | | |
O54 | 0.2535 | 0.9182 | 0.3610 | | |
O55 | 0.7504 | 0.3552 | 0.6189 | | |
O56 | 0.2504 | 0.6448 | 0.3661 | | |
O57 | 0.7479 | 0.6709 | 0.6044 | | |
O58 | 0.2479 | 0.3291 | 0.3805 | | |
O59 | 0.4334 | 0.9179 | 0.5875 | | |
O60 | 0.9334 | 0.0821 | 0.3974 | | |
O61 | 0.0736 | 0.9152 | 0.5827 | | |
O62 | 0.5736 | 0.0848 | 0.4022 | | |
O63 | 0.2549 | 0.6781 | 0.5806 | | |
O64 | 0.7549 | 0.3219 | 0.4044 | | |
O65 | 0.9313 | 0.2157 | 0.5616 | | |
O66 | 0.4313 | 0.7843 | 0.4233 | | |
O67 | 0.5711 | 0.2107 | 0.5617 | | |
O68 | 0.0711 | 0.7893 | 0.4232 | | |
O69 | 0.2522 | 0.4019 | 0.5356 | | |
O70 | 0.7522 | 0.5981 | 0.4493 | | |
O71 | 0.7447 | 0.4727 | 0.5254 | | |
O72 | 0.2447 | 0.5273 | 0.4595 | | |
O73 | 0.9334 | 0.6980 | 0.5171 | | |
O74 | 0.4334 | 0.3020 | 0.4678 | | |
O75 | 0.5725 | 0.7070 | 0.5155 | | |
O76 | 0.0725 | 0.2930 | 0.4694 | | |
O77 | 0.7852 | 0.9984 | 0.4919 | | |
O78 | 0.2852 | 0.0016 | 0.4930 | | |
P1 | 0.2394 | 0.3030 | 0.8734 | | |
P2 | 0.7394 | 0.6970 | 0.1115 | | |
P3 | 0.7574 | 0.7218 | 0.8640 | | |
P4 | 0.2574 | 0.2782 | 0.1209 | | |
P5 | 0.7502 | 0.1163 | 0.7721 | | |
P6 | 0.2502 | 0.8837 | 0.2128 | | |
P7 | 0.2520 | 0.8725 | 0.7545 | | |
P8 | 0.7520 | 0.1275 | 0.2304 | | |
P9 | 0.2500 | 0.2871 | 0.6667 | | |
P10 | 0.7500 | 0.7129 | 0.3182 | | |
P11 | 0.7504 | 0.6686 | 0.6563 | | |
P12 | 0.2504 | 0.3314 | 0.3287 | | |
P13 | 0.2507 | 0.8316 | 0.6002 | | |
P14 | 0.7507 | 0.1684 | 0.3847 | | |
P15 | 0.7517 | 0.2124 | 0.5922 | | |
P16 | 0.2517 | 0.7876 | 0.3928 | | |
P17 | 0.7506 | 0.6191 | 0.5007 | | |
P18 | 0.2506 | 0.3809 | 0.4843 | | |
(cohap_010_ab-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.8841 (1) Å | γ = 89.7885 (1)° |
b = 9.3521 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.4826 | 0.4870 | 0.8014 | | |
C2 | 0.2886 | 0.2563 | 0.8944 | | |
Ca1 | 0.5149 | 0.0217 | 0.1657 | | |
Ca2 | 0.4977 | 0.9809 | 0.8742 | | |
Ca3 | 0.0157 | 0.0232 | 0.1676 | | |
Ca4 | 0.7524 | 0.3769 | 0.8838 | | |
Ca5 | 0.2698 | 0.6018 | 0.1673 | | |
Ca6 | 0.2427 | 0.6051 | 0.8623 | | |
Ca7 | 0.7737 | 0.4050 | 0.1763 | | |
Ca8 | 0.2069 | 0.2419 | 0.7989 | | |
Ca9 | 0.7590 | 0.7477 | 0.2373 | | |
Ca10 | 0.7425 | 0.7499 | 0.7916 | | |
Ca11 | 0.2566 | 0.2714 | 0.2487 | | |
Ca12 | 0.7350 | 0.3658 | 0.7203 | | |
Ca13 | 0.2692 | 0.6341 | 0.3136 | | |
Ca14 | 0.2381 | 0.6198 | 0.7188 | | |
Ca15 | 0.7645 | 0.3905 | 0.3151 | | |
Ca16 | 0.4815 | 0.9985 | 0.7029 | | |
Ca17 | 0.0064 | 0.9971 | 0.3325 | | |
Ca18 | 0.9792 | 0.0048 | 0.7034 | | |
Ca19 | 0.5061 | 0.0138 | 0.3381 | | |
Ca20 | 0.9974 | 0.4963 | 0.6062 | | |
Ca21 | 0.5027 | 0.4946 | 0.4259 | | |
Ca22 | 0.4961 | 0.5145 | 0.6102 | | |
Ca23 | 0.0006 | 0.5124 | 0.4315 | | |
Ca24 | 0.7436 | 0.8860 | 0.5871 | | |
Ca25 | 0.2493 | 0.1249 | 0.4488 | | |
Ca26 | 0.2488 | 0.1318 | 0.5871 | | |
Ca27 | 0.7432 | 0.8727 | 0.4488 | | |
Ca28 | 0.2429 | 0.7583 | 0.5203 | | |
Ca29 | 0.7518 | 0.2502 | 0.5164 | | |
H1 | 0.4392 | 0.5253 | 0.2410 | | |
H2 | 0.9687 | 0.5090 | 0.2459 | | |
H3 | 0.9181 | 0.9974 | 0.5158 | | |
H4 | 0.4226 | 0.0065 | 0.5170 | | |
Na1 | 0.9961 | 0.9626 | 0.8776 | | |
O1 | 0.6282 | 0.5163 | 0.7766 | | |
O2 | 0.5040 | 0.4491 | 0.8418 | | |
O3 | 0.3009 | 0.4995 | 0.7880 | | |
O4 | 0.7253 | 0.7148 | 0.0873 | | |
O5 | 0.6981 | 0.5753 | 0.9247 | | |
O6 | 0.2670 | 0.4112 | 0.1158 | | |
O7 | 0.7646 | 0.8507 | 0.9158 | | |
O8 | 0.2628 | 0.1266 | 0.1252 | | |
O9 | 0.4646 | 0.2559 | 0.9091 | | |
O10 | 0.9492 | 0.6198 | 0.1520 | | |
O11 | 0.1780 | 0.3692 | 0.8889 | | |
O12 | 0.6026 | 0.6147 | 0.1630 | | |
O13 | 0.2150 | 0.1332 | 0.8824 | | |
O14 | 0.7687 | 0.8575 | 0.1590 | | |
O15 | 0.9041 | 0.6589 | 0.8613 | | |
O16 | 0.4539 | 0.2836 | 0.1764 | | |
O17 | 0.5492 | 0.7298 | 0.8628 | | |
O18 | 0.0846 | 0.2870 | 0.1778 | | |
O19 | 0.2367 | 0.8684 | 0.8369 | | |
O20 | 0.7624 | 0.1243 | 0.2038 | | |
O21 | 0.7737 | 0.9777 | 0.8236 | | |
O22 | 0.2686 | 0.0439 | 0.2195 | | |
O23 | 0.8667 | 0.2412 | 0.8187 | | |
O24 | 0.4392 | 0.8144 | 0.2152 | | |
O25 | 0.5167 | 0.1576 | 0.8169 | | |
O26 | 0.0775 | 0.8219 | 0.2203 | | |
O27 | 0.2989 | 0.5181 | 0.2426 | | |
O28 | 0.8283 | 0.5001 | 0.2454 | | |
O29 | 0.0655 | 0.7688 | 0.7695 | | |
O30 | 0.5835 | 0.2230 | 0.2716 | | |
O31 | 0.4248 | 0.8139 | 0.7650 | | |
O32 | 0.9478 | 0.1930 | 0.2734 | | |
O33 | 0.1951 | 0.0198 | 0.7650 | | |
O34 | 0.7354 | 0.9779 | 0.2759 | | |
O35 | 0.7372 | 0.1102 | 0.7498 | | |
O36 | 0.2780 | 0.8904 | 0.2896 | | |
O37 | 0.0602 | 0.2908 | 0.7254 | | |
O38 | 0.6011 | 0.6858 | 0.3092 | | |
O39 | 0.4208 | 0.2768 | 0.7219 | | |
O40 | 0.9553 | 0.7329 | 0.3168 | | |
O41 | 0.7384 | 0.8244 | 0.7035 | | |
O42 | 0.2601 | 0.1803 | 0.3348 | | |
O43 | 0.5442 | 0.5969 | 0.6868 | | |
O44 | 0.0967 | 0.4216 | 0.3295 | | |
O45 | 0.9028 | 0.5804 | 0.7031 | | |
O46 | 0.4504 | 0.4133 | 0.3459 | | |
O47 | 0.2094 | 0.8320 | 0.6785 | | |
O48 | 0.7760 | 0.1768 | 0.3585 | | |
O49 | 0.2264 | 0.1424 | 0.6663 | | |
O50 | 0.7305 | 0.8543 | 0.3697 | | |
O51 | 0.2342 | 0.4151 | 0.6608 | | |
O52 | 0.7750 | 0.5847 | 0.3766 | | |
O53 | 0.7501 | 0.0882 | 0.6516 | | |
O54 | 0.2430 | 0.9219 | 0.3862 | | |
O55 | 0.7312 | 0.3587 | 0.6432 | | |
O56 | 0.2674 | 0.6492 | 0.3919 | | |
O57 | 0.7784 | 0.6804 | 0.6306 | | |
O58 | 0.2220 | 0.3341 | 0.4049 | | |
O59 | 0.4305 | 0.9140 | 0.6180 | | |
O60 | 0.9273 | 0.0824 | 0.4290 | | |
O61 | 0.0724 | 0.9210 | 0.6049 | | |
O62 | 0.5671 | 0.0925 | 0.4210 | | |
O63 | 0.2418 | 0.6802 | 0.6076 | | |
O64 | 0.7574 | 0.3250 | 0.4305 | | |
O65 | 0.9332 | 0.2236 | 0.5890 | | |
O66 | 0.4205 | 0.8047 | 0.4509 | | |
O67 | 0.5750 | 0.1970 | 0.5854 | | |
O68 | 0.0614 | 0.7807 | 0.4469 | | |
O69 | 0.2621 | 0.4024 | 0.5617 | | |
O70 | 0.7344 | 0.6038 | 0.4751 | | |
O71 | 0.7379 | 0.4751 | 0.5508 | | |
O72 | 0.2559 | 0.5327 | 0.4863 | | |
O73 | 0.9273 | 0.6998 | 0.5410 | | |
O74 | 0.4352 | 0.3020 | 0.4921 | | |
O75 | 0.5638 | 0.7092 | 0.5439 | | |
O76 | 0.0725 | 0.3037 | 0.4957 | | |
O77 | 0.7772 | 0.9988 | 0.5173 | | |
O78 | 0.2818 | 0.0085 | 0.5190 | | |
P1 | 0.7623 | 0.7019 | 0.1357 | | |
P2 | 0.7322 | 0.7031 | 0.8940 | | |
P3 | 0.2681 | 0.2816 | 0.1455 | | |
P4 | 0.7253 | 0.1240 | 0.8014 | | |
P5 | 0.2662 | 0.8884 | 0.2382 | | |
P6 | 0.2305 | 0.8682 | 0.7854 | | |
P7 | 0.7562 | 0.1304 | 0.2556 | | |
P8 | 0.2360 | 0.2851 | 0.6930 | | |
P9 | 0.7651 | 0.7125 | 0.3434 | | |
P10 | 0.7419 | 0.6735 | 0.6818 | | |
P11 | 0.2561 | 0.3343 | 0.3536 | | |
P12 | 0.2376 | 0.8342 | 0.6269 | | |
P13 | 0.7584 | 0.1727 | 0.4101 | | |
P14 | 0.7471 | 0.2136 | 0.6179 | | |
P15 | 0.2486 | 0.7921 | 0.4182 | | |
P16 | 0.7404 | 0.6223 | 0.5265 | | |
P17 | 0.2571 | 0.3850 | 0.5103 | | |
(cohap_010_a-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.9354 (1) Å | γ = 90.3086 (1)° |
b = 9.3298 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.2059 | 0.8175 | 0.6129 | | |
C2 | 0.4978 | 0.4846 | 0.7857 | | |
Ca1 | 0.9953 | 0.9706 | 0.8646 | | |
Ca2 | 0.5233 | 0.0238 | 0.1512 | | |
Ca3 | 0.5025 | 0.9819 | 0.8516 | | |
Ca4 | 0.0242 | 0.0252 | 0.1529 | | |
Ca5 | 0.7761 | 0.3790 | 0.8617 | | |
Ca6 | 0.2771 | 0.6045 | 0.1526 | | |
Ca7 | 0.2399 | 0.6080 | 0.8405 | | |
Ca8 | 0.7842 | 0.4058 | 0.1619 | | |
Ca9 | 0.2239 | 0.2506 | 0.7821 | | |
Ca10 | 0.7662 | 0.7490 | 0.2220 | | |
Ca11 | 0.7537 | 0.7538 | 0.7707 | | |
Ca12 | 0.2667 | 0.2725 | 0.2339 | | |
Ca13 | 0.7424 | 0.3698 | 0.7028 | | |
Ca14 | 0.2780 | 0.6367 | 0.2992 | | |
Ca15 | 0.2544 | 0.6198 | 0.6986 | | |
Ca16 | 0.7716 | 0.3943 | 0.2998 | | |
Ca17 | 0.4902 | 0.0020 | 0.6894 | | |
Ca18 | 0.0135 | 0.9999 | 0.3192 | | |
Ca19 | 0.9921 | 0.0120 | 0.6809 | | |
Ca20 | 0.5138 | 0.0177 | 0.3219 | | |
Ca21 | 0.5142 | 0.4910 | 0.4115 | | |
Ca22 | 0.5036 | 0.5212 | 0.5951 | | |
Ca23 | 0.0116 | 0.5173 | 0.4150 | | |
Ca24 | 0.7918 | 0.8892 | 0.5658 | | |
Ca25 | 0.2627 | 0.1238 | 0.4334 | | |
Ca26 | 0.2330 | 0.1502 | 0.5684 | | |
Ca27 | 0.7544 | 0.8710 | 0.4325 | | |
Ca28 | 0.2544 | 0.7565 | 0.5063 | | |
Ca29 | 0.7598 | 0.2529 | 0.5005 | | |
H1 | 0.4442 | 0.5294 | 0.2263 | | |
H2 | 0.9807 | 0.5118 | 0.2311 | | |
H3 | 0.9522 | 0.0074 | 0.4927 | | |
H4 | 0.4194 | 0.0112 | 0.5042 | | |
Na1 | 0.0034 | 0.4954 | 0.5902 | | |
O1 | 0.9408 | 0.1963 | 0.8951 | | |
O2 | 0.7233 | 0.7152 | 0.0734 | | |
O3 | 0.7103 | 0.5808 | 0.9019 | | |
O4 | 0.2790 | 0.4137 | 0.1014 | | |
O5 | 0.7331 | 0.8633 | 0.8975 | | |
O6 | 0.2720 | 0.1282 | 0.1107 | | |
O7 | 0.2724 | 0.3023 | 0.9250 | | |
O8 | 0.9562 | 0.6219 | 0.1362 | | |
O9 | 0.1070 | 0.3903 | 0.8531 | | |
O10 | 0.6127 | 0.6154 | 0.1500 | | |
O11 | 0.2430 | 0.1373 | 0.8569 | | |
O12 | 0.7769 | 0.8593 | 0.1445 | | |
O13 | 0.9203 | 0.7065 | 0.8448 | | |
O14 | 0.4629 | 0.2850 | 0.1620 | | |
O15 | 0.5575 | 0.7296 | 0.8397 | | |
O16 | 0.0959 | 0.2892 | 0.1631 | | |
O17 | 0.2397 | 0.8729 | 0.8180 | | |
O18 | 0.7723 | 0.1276 | 0.1887 | | |
O19 | 0.7981 | 0.9830 | 0.8040 | | |
O20 | 0.2756 | 0.0453 | 0.2047 | | |
O21 | 0.8760 | 0.2491 | 0.7916 | | |
O22 | 0.4456 | 0.8169 | 0.2001 | | |
O23 | 0.5344 | 0.1520 | 0.7960 | | |
O24 | 0.0863 | 0.8212 | 0.2052 | | |
O25 | 0.3052 | 0.5200 | 0.2281 | | |
O26 | 0.8414 | 0.5026 | 0.2304 | | |
O27 | 0.0815 | 0.7604 | 0.7514 | | |
O28 | 0.5931 | 0.2228 | 0.2565 | | |
O29 | 0.4338 | 0.8220 | 0.7469 | | |
O30 | 0.9559 | 0.1972 | 0.2584 | | |
O31 | 0.1951 | 0.0190 | 0.7454 | | |
O32 | 0.7461 | 0.9791 | 0.2606 | | |
O33 | 0.7445 | 0.1014 | 0.7282 | | |
O34 | 0.2861 | 0.8911 | 0.2747 | | |
O35 | 0.0599 | 0.2775 | 0.7017 | | |
O36 | 0.6122 | 0.6841 | 0.2933 | | |
O37 | 0.4198 | 0.2789 | 0.7079 | | |
O38 | 0.9642 | 0.7357 | 0.3031 | | |
O39 | 0.7569 | 0.8215 | 0.6899 | | |
O40 | 0.2656 | 0.1826 | 0.3196 | | |
O41 | 0.5666 | 0.5919 | 0.6724 | | |
O42 | 0.1022 | 0.4249 | 0.3168 | | |
O43 | 0.9219 | 0.5794 | 0.6832 | | |
O44 | 0.4564 | 0.4154 | 0.3301 | | |
O45 | 0.2436 | 0.8344 | 0.6554 | | |
O46 | 0.7753 | 0.1817 | 0.3427 | | |
O47 | 0.2600 | 0.1429 | 0.6464 | | |
O48 | 0.7327 | 0.8565 | 0.3538 | | |
O49 | 0.2539 | 0.4188 | 0.6442 | | |
O50 | 0.7799 | 0.5872 | 0.3618 | | |
O51 | 0.7326 | 0.0578 | 0.6314 | | |
O52 | 0.2595 | 0.9231 | 0.3708 | | |
O53 | 0.6892 | 0.3306 | 0.6266 | | |
O54 | 0.2868 | 0.6504 | 0.3774 | | |
O55 | 0.7787 | 0.6955 | 0.6142 | | |
O56 | 0.2350 | 0.3344 | 0.3905 | | |
O57 | 0.9451 | 0.0812 | 0.4088 | | |
O58 | 0.1080 | 0.9160 | 0.5929 | | |
O59 | 0.5839 | 0.0935 | 0.4078 | | |
O60 | 0.2658 | 0.7070 | 0.5919 | | |
O61 | 0.7770 | 0.3247 | 0.4161 | | |
O62 | 0.9161 | 0.2052 | 0.5739 | | |
O63 | 0.4281 | 0.8112 | 0.4372 | | |
O64 | 0.5672 | 0.1598 | 0.5648 | | |
O65 | 0.0722 | 0.7805 | 0.4302 | | |
O66 | 0.2802 | 0.4036 | 0.5465 | | |
O67 | 0.7428 | 0.6057 | 0.4598 | | |
O68 | 0.7379 | 0.4773 | 0.5354 | | |
O69 | 0.2586 | 0.5324 | 0.4709 | | |
O70 | 0.9388 | 0.7024 | 0.5247 | | |
O71 | 0.4457 | 0.3066 | 0.4755 | | |
O72 | 0.5807 | 0.7189 | 0.5286 | | |
O73 | 0.0880 | 0.2946 | 0.4833 | | |
O74 | 0.8141 | 0.0028 | 0.4978 | | |
O75 | 0.2796 | 0.0076 | 0.5051 | | |
O76 | 0.6568 | 0.5127 | 0.7656 | | |
O77 | 0.4943 | 0.4330 | 0.8253 | | |
O78 | 0.3278 | 0.5097 | 0.7682 | | |
P1 | 0.1495 | 0.2608 | 0.8867 | | |
P2 | 0.7683 | 0.7029 | 0.1214 | | |
P3 | 0.7301 | 0.7143 | 0.8738 | | |
P4 | 0.2786 | 0.2834 | 0.1310 | | |
P5 | 0.7405 | 0.1250 | 0.7793 | | |
P6 | 0.2734 | 0.8892 | 0.2232 | | |
P7 | 0.2361 | 0.8695 | 0.7662 | | |
P8 | 0.7664 | 0.1325 | 0.2406 | | |
P9 | 0.2498 | 0.2849 | 0.6744 | | |
P10 | 0.7718 | 0.7141 | 0.3282 | | |
P11 | 0.7586 | 0.6752 | 0.6650 | | |
P12 | 0.2635 | 0.3364 | 0.3390 | | |
P13 | 0.7717 | 0.1736 | 0.3944 | | |
P14 | 0.7247 | 0.1919 | 0.6001 | | |
P15 | 0.2627 | 0.7940 | 0.4033 | | |
P16 | 0.7504 | 0.6241 | 0.5114 | | |
P17 | 0.2682 | 0.3853 | 0.4953 | | |
(cohap_010_a-surf_na6)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.8799 (1) Å | γ = 90.6015 (1)° |
b = 9.3284 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.2171 | 0.8089 | 0.6290 | | |
C2 | 0.5212 | 0.4856 | 0.8048 | | |
Ca1 | 0.0018 | 0.9847 | 0.8812 | | |
Ca2 | 0.5036 | 0.0113 | 0.1634 | | |
Ca3 | 0.5034 | 0.0012 | 0.8663 | | |
Ca4 | 0.0082 | 0.0259 | 0.1629 | | |
Ca5 | 0.7584 | 0.3867 | 0.8978 | | |
Ca6 | 0.2611 | 0.6186 | 0.1641 | | |
Ca7 | 0.2406 | 0.6186 | 0.8537 | | |
Ca8 | 0.7607 | 0.4032 | 0.1769 | | |
Ca9 | 0.2293 | 0.2469 | 0.7906 | | |
Ca10 | 0.7654 | 0.7470 | 0.2422 | | |
Ca11 | 0.7633 | 0.7599 | 0.7894 | | |
Ca12 | 0.2628 | 0.2704 | 0.2472 | | |
Ca13 | 0.7565 | 0.3685 | 0.7205 | | |
Ca14 | 0.2526 | 0.6308 | 0.3119 | | |
Ca15 | 0.2726 | 0.6143 | 0.7167 | | |
Ca16 | 0.7562 | 0.3858 | 0.3142 | | |
Ca17 | 0.5039 | 0.9949 | 0.7026 | | |
Ca18 | 0.0060 | 0.0009 | 0.3386 | | |
Ca19 | 0.0019 | 0.0099 | 0.6924 | | |
Ca20 | 0.5051 | 0.0030 | 0.3306 | | |
Ca21 | 0.0094 | 0.4929 | 0.6065 | | |
Ca22 | 0.5151 | 0.5038 | 0.4314 | | |
Ca23 | 0.5173 | 0.5183 | 0.6085 | | |
Ca24 | 0.0117 | 0.5116 | 0.4230 | | |
Ca25 | 0.2730 | 0.1209 | 0.4487 | | |
Ca26 | 0.2489 | 0.1374 | 0.5800 | | |
Ca27 | 0.7686 | 0.8716 | 0.4503 | | |
Ca28 | 0.2638 | 0.7503 | 0.5205 | | |
Ca29 | 0.7639 | 0.2417 | 0.5144 | | |
H1 | 0.4116 | 0.5359 | 0.2365 | | |
H2 | 0.9794 | 0.4973 | 0.2474 | | |
H3 | 0.9654 | 0.9912 | 0.5169 | | |
H4 | 0.4609 | 0.9947 | 0.5189 | | |
Na1 | 0.8047 | 0.8763 | 0.5823 | | |
O1 | 0.9847 | 0.2076 | 0.9203 | | |
O2 | 0.4810 | 0.7605 | 0.1215 | | |
O3 | 0.7142 | 0.6082 | 0.9242 | | |
O4 | 0.2761 | 0.4225 | 0.1169 | | |
O5 | 0.7289 | 0.8882 | 0.9148 | | |
O6 | 0.2578 | 0.1353 | 0.1222 | | |
O7 | 0.3578 | 0.2958 | 0.9281 | | |
O8 | 0.8205 | 0.6065 | 0.1227 | | |
O9 | 0.1004 | 0.4134 | 0.8765 | | |
O10 | 0.5926 | 0.6133 | 0.1846 | | |
O11 | 0.2303 | 0.1560 | 0.8636 | | |
O12 | 0.7726 | 0.8489 | 0.1606 | | |
O13 | 0.9276 | 0.7290 | 0.8655 | | |
O14 | 0.4485 | 0.2809 | 0.1765 | | |
O15 | 0.5618 | 0.7423 | 0.8580 | | |
O16 | 0.0768 | 0.2928 | 0.1749 | | |
O17 | 0.2487 | 0.8849 | 0.8333 | | |
O18 | 0.7617 | 0.1194 | 0.2023 | | |
O19 | 0.8020 | 0.9932 | 0.8212 | | |
O20 | 0.2337 | 0.0434 | 0.2168 | | |
O21 | 0.8899 | 0.2552 | 0.8031 | | |
O22 | 0.4588 | 0.8451 | 0.2219 | | |
O23 | 0.5417 | 0.1626 | 0.8086 | | |
O24 | 0.0979 | 0.7977 | 0.2134 | | |
O25 | 0.2727 | 0.5196 | 0.2399 | | |
O26 | 0.8388 | 0.5011 | 0.2458 | | |
O27 | 0.0961 | 0.7471 | 0.7717 | | |
O28 | 0.5770 | 0.2004 | 0.2707 | | |
O29 | 0.4452 | 0.8194 | 0.7631 | | |
O30 | 0.9420 | 0.2143 | 0.2712 | | |
O31 | 0.1981 | 0.0099 | 0.7575 | | |
O32 | 0.7744 | 0.9775 | 0.2763 | | |
O33 | 0.7548 | 0.0950 | 0.7429 | | |
O34 | 0.2414 | 0.8929 | 0.2883 | | |
O35 | 0.0725 | 0.2718 | 0.7142 | | |
O36 | 0.5780 | 0.7120 | 0.3112 | | |
O37 | 0.4329 | 0.2796 | 0.7207 | | |
O38 | 0.9390 | 0.7200 | 0.3170 | | |
O39 | 0.7753 | 0.8171 | 0.7047 | | |
O40 | 0.2512 | 0.1781 | 0.3335 | | |
O41 | 0.5801 | 0.5876 | 0.6895 | | |
O42 | 0.0704 | 0.4168 | 0.3431 | | |
O43 | 0.9418 | 0.5740 | 0.6978 | | |
O44 | 0.4254 | 0.4170 | 0.3299 | | |
O45 | 0.2545 | 0.8278 | 0.6717 | | |
O46 | 0.7317 | 0.1764 | 0.3593 | | |
O47 | 0.2770 | 0.1389 | 0.6592 | | |
O48 | 0.7405 | 0.8595 | 0.3712 | | |
O49 | 0.2643 | 0.4150 | 0.6569 | | |
O50 | 0.7453 | 0.5856 | 0.3765 | | |
O51 | 0.7407 | 0.0668 | 0.6465 | | |
O52 | 0.2816 | 0.9225 | 0.3868 | | |
O53 | 0.7261 | 0.3428 | 0.6427 | | |
O54 | 0.2700 | 0.6481 | 0.3898 | | |
O55 | 0.7931 | 0.6830 | 0.6297 | | |
O56 | 0.2856 | 0.3307 | 0.4042 | | |
O57 | 0.9588 | 0.0879 | 0.4175 | | |
O58 | 0.1365 | 0.9094 | 0.6070 | | |
O59 | 0.6034 | 0.0902 | 0.4345 | | |
O60 | 0.2622 | 0.6890 | 0.6104 | | |
O61 | 0.7833 | 0.3263 | 0.4303 | | |
O62 | 0.9393 | 0.2146 | 0.5903 | | |
O63 | 0.4499 | 0.7801 | 0.4493 | | |
O64 | 0.5783 | 0.1874 | 0.5812 | | |
O65 | 0.0886 | 0.7909 | 0.4469 | | |
O66 | 0.2728 | 0.4121 | 0.5611 | | |
O67 | 0.7662 | 0.6016 | 0.4756 | | |
O68 | 0.7621 | 0.4670 | 0.5508 | | |
O69 | 0.2355 | 0.5249 | 0.4838 | | |
O70 | 0.9546 | 0.6918 | 0.5429 | | |
O71 | 0.4553 | 0.3181 | 0.4921 | | |
O72 | 0.5834 | 0.6967 | 0.5438 | | |
O73 | 0.1007 | 0.2737 | 0.5003 | | |
O74 | 0.8254 | 0.9980 | 0.5150 | | |
O75 | 0.3199 | 0.9977 | 0.5181 | | |
O76 | 0.6733 | 0.5191 | 0.7822 | | |
O77 | 0.5269 | 0.4467 | 0.8455 | | |
O78 | 0.3453 | 0.4975 | 0.7870 | | |
P1 | 0.1776 | 0.2741 | 0.9001 | | |
P2 | 0.6708 | 0.7060 | 0.1436 | | |
P3 | 0.7322 | 0.7357 | 0.8930 | | |
P4 | 0.2654 | 0.2874 | 0.1448 | | |
P5 | 0.7506 | 0.1308 | 0.7934 | | |
P6 | 0.2566 | 0.8902 | 0.2370 | | |
P7 | 0.2455 | 0.8677 | 0.7818 | | |
P8 | 0.7653 | 0.1282 | 0.2542 | | |
P9 | 0.2637 | 0.2801 | 0.6869 | | |
P10 | 0.7496 | 0.7165 | 0.3446 | | |
P11 | 0.7736 | 0.6694 | 0.6807 | | |
P12 | 0.2593 | 0.3321 | 0.3527 | | |
P13 | 0.7686 | 0.1730 | 0.4105 | | |
P14 | 0.7437 | 0.2006 | 0.6156 | | |
P15 | 0.2737 | 0.7891 | 0.4175 | | |
P16 | 0.7666 | 0.6166 | 0.5272 | | |
P17 | 0.2654 | 0.3834 | 0.5100 | | |
(cohap_010_b-surf_na2)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.9096 (1) Å | γ = 89.9663 (1)° |
b = 9.3396 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.5044 | 0.0132 | 0.5198 | | |
C2 | 0.1500 | 0.2621 | 0.8929 | | |
Ca1 | 0.5035 | 0.0112 | 0.1638 | | |
Ca2 | 0.5204 | 0.9916 | 0.8760 | | |
Ca3 | 0.0039 | 0.0125 | 0.1657 | | |
Ca4 | 0.8237 | 0.4075 | 0.8661 | | |
Ca5 | 0.2572 | 0.5915 | 0.1653 | | |
Ca6 | 0.2581 | 0.6301 | 0.8579 | | |
Ca7 | 0.7607 | 0.3934 | 0.1742 | | |
Ca8 | 0.2765 | 0.2748 | 0.7999 | | |
Ca9 | 0.7479 | 0.7364 | 0.2352 | | |
Ca10 | 0.7560 | 0.7625 | 0.7924 | | |
Ca11 | 0.2475 | 0.2598 | 0.2470 | | |
Ca12 | 0.7639 | 0.3815 | 0.7244 | | |
Ca13 | 0.2548 | 0.6209 | 0.3101 | | |
Ca14 | 0.2574 | 0.6361 | 0.7229 | | |
Ca15 | 0.7554 | 0.3760 | 0.3141 | | |
Ca16 | 0.4975 | 0.0188 | 0.7040 | | |
Ca17 | 0.0021 | 0.9856 | 0.3301 | | |
Ca18 | 0.9956 | 0.0116 | 0.7109 | | |
Ca19 | 0.5022 | 0.0006 | 0.3361 | | |
Ca20 | 0.0206 | 0.5280 | 0.6113 | | |
Ca21 | 0.4898 | 0.4894 | 0.4263 | | |
Ca22 | 0.5155 | 0.5164 | 0.6133 | | |
Ca23 | 0.9845 | 0.5012 | 0.4268 | | |
Ca24 | 0.7726 | 0.9065 | 0.5888 | | |
Ca25 | 0.2378 | 0.1115 | 0.4446 | | |
Ca26 | 0.2417 | 0.1652 | 0.5951 | | |
Ca27 | 0.7438 | 0.8488 | 0.4447 | | |
Ca28 | 0.2444 | 0.7354 | 0.5196 | | |
Ca29 | 0.7537 | 0.2544 | 0.5169 | | |
H1 | 0.9152 | 0.5141 | 0.7865 | | |
H2 | 0.4305 | 0.5130 | 0.2383 | | |
H3 | 0.4691 | 0.5276 | 0.7909 | | |
H4 | 0.9466 | 0.4957 | 0.2447 | | |
Na1 | 0.0050 | 0.9926 | 0.8851 | | |
O1 | 0.4937 | 0.1127 | 0.5485 | | |
O2 | 0.6788 | 0.9708 | 0.5097 | | |
O3 | 0.3491 | 0.9622 | 0.5022 | | |
O4 | 0.9853 | 0.2374 | 0.9107 | | |
O5 | 0.7193 | 0.7037 | 0.0852 | | |
O6 | 0.6984 | 0.5697 | 0.9177 | | |
O7 | 0.2559 | 0.4005 | 0.1142 | | |
O8 | 0.7516 | 0.8534 | 0.9178 | | |
O9 | 0.2507 | 0.1156 | 0.1234 | | |
O10 | 0.9356 | 0.6080 | 0.1509 | | |
O11 | 0.1810 | 0.3896 | 0.8744 | | |
O12 | 0.5895 | 0.6037 | 0.1604 | | |
O13 | 0.2795 | 0.1632 | 0.8891 | | |
O14 | 0.7568 | 0.8466 | 0.1571 | | |
O15 | 0.9286 | 0.6834 | 0.8639 | | |
O16 | 0.4423 | 0.2720 | 0.1745 | | |
O17 | 0.5674 | 0.7321 | 0.8585 | | |
O18 | 0.0739 | 0.2763 | 0.1761 | | |
O19 | 0.2548 | 0.8942 | 0.8387 | | |
O20 | 0.7511 | 0.1146 | 0.2019 | | |
O21 | 0.7774 | 0.9880 | 0.8269 | | |
O22 | 0.2570 | 0.0331 | 0.2173 | | |
O23 | 0.9523 | 0.2260 | 0.8170 | | |
O24 | 0.4289 | 0.8043 | 0.2133 | | |
O25 | 0.5948 | 0.2163 | 0.8283 | | |
O26 | 0.0683 | 0.8094 | 0.2175 | | |
O27 | 0.7770 | 0.5086 | 0.7922 | | |
O28 | 0.2906 | 0.5057 | 0.2400 | | |
O29 | 0.3287 | 0.5228 | 0.7925 | | |
O30 | 0.8068 | 0.4865 | 0.2438 | | |
O31 | 0.0770 | 0.8078 | 0.7698 | | |
O32 | 0.5741 | 0.2082 | 0.2706 | | |
O33 | 0.4383 | 0.8209 | 0.7673 | | |
O34 | 0.9382 | 0.1820 | 0.2714 | | |
O35 | 0.2483 | 0.0453 | 0.7665 | | |
O36 | 0.7296 | 0.9653 | 0.2735 | | |
O37 | 0.7487 | 0.1244 | 0.7543 | | |
O38 | 0.2644 | 0.8796 | 0.2874 | | |
O39 | 0.0951 | 0.3289 | 0.7320 | | |
O40 | 0.5809 | 0.6845 | 0.3083 | | |
O41 | 0.4480 | 0.2906 | 0.7220 | | |
O42 | 0.9383 | 0.7132 | 0.3110 | | |
O43 | 0.7472 | 0.8348 | 0.7079 | | |
O44 | 0.2541 | 0.1661 | 0.3341 | | |
O45 | 0.5750 | 0.5959 | 0.6938 | | |
O46 | 0.0897 | 0.4054 | 0.3268 | | |
O47 | 0.9338 | 0.6014 | 0.7032 | | |
O48 | 0.4417 | 0.4012 | 0.3449 | | |
O49 | 0.2176 | 0.8456 | 0.6781 | | |
O50 | 0.7780 | 0.1656 | 0.3578 | | |
O51 | 0.2180 | 0.1609 | 0.6720 | | |
O52 | 0.7404 | 0.8468 | 0.3663 | | |
O53 | 0.2570 | 0.4336 | 0.6629 | | |
O54 | 0.7599 | 0.5764 | 0.3739 | | |
O55 | 0.7637 | 0.0951 | 0.6598 | | |
O56 | 0.2482 | 0.9061 | 0.3843 | | |
O57 | 0.8455 | 0.3593 | 0.6482 | | |
O58 | 0.2196 | 0.6320 | 0.3866 | | |
O59 | 0.7810 | 0.6976 | 0.6333 | | |
O60 | 0.2087 | 0.3222 | 0.4034 | | |
O61 | 0.4620 | 0.9247 | 0.6229 | | |
O62 | 0.9133 | 0.0688 | 0.4300 | | |
O63 | 0.1116 | 0.9327 | 0.6005 | | |
O64 | 0.5557 | 0.0837 | 0.4178 | | |
O65 | 0.2691 | 0.6929 | 0.6084 | | |
O66 | 0.7538 | 0.3135 | 0.4300 | | |
O67 | 0.8745 | 0.1773 | 0.5853 | | |
O68 | 0.4373 | 0.7469 | 0.4400 | | |
O69 | 0.5453 | 0.2669 | 0.6166 | | |
O70 | 0.0757 | 0.7810 | 0.4480 | | |
O71 | 0.2582 | 0.4082 | 0.5620 | | |
O72 | 0.7480 | 0.5918 | 0.4766 | | |
O73 | 0.7786 | 0.4735 | 0.5538 | | |
O74 | 0.1994 | 0.5166 | 0.4855 | | |
O75 | 0.9201 | 0.7176 | 0.5416 | | |
O76 | 0.4444 | 0.3278 | 0.4898 | | |
O77 | 0.5590 | 0.6837 | 0.5445 | | |
O78 | 0.0961 | 0.2592 | 0.5021 | | |
P1 | 0.7511 | 0.6907 | 0.1338 | | |
P2 | 0.7397 | 0.7089 | 0.8930 | | |
P3 | 0.2565 | 0.2706 | 0.1438 | | |
P4 | 0.7704 | 0.1401 | 0.8056 | | |
P5 | 0.2549 | 0.8772 | 0.2359 | | |
P6 | 0.2548 | 0.8925 | 0.7871 | | |
P7 | 0.7473 | 0.1186 | 0.2537 | | |
P8 | 0.2540 | 0.3067 | 0.6964 | | |
P9 | 0.7546 | 0.7027 | 0.3401 | | |
P10 | 0.7599 | 0.6866 | 0.6851 | | |
P11 | 0.2480 | 0.3215 | 0.3522 | | |
P12 | 0.2657 | 0.8482 | 0.6273 | | |
P13 | 0.7507 | 0.1609 | 0.4093 | | |
P14 | 0.7546 | 0.2236 | 0.6270 | | |
P15 | 0.2459 | 0.7711 | 0.4144 | | |
P16 | 0.7506 | 0.6176 | 0.5280 | | |
P17 | 0.2505 | 0.3763 | 0.5110 | | |
(cohap_010_b-surf_na6)
top
Crystal data top
H4C2O78NaP17Ca29 | α = 90.0000 (1)° |
Triclinic, P1 | β = 90.0000 (1)° |
a = 6.9211 (1) Å | γ = 90.3162 (1)° |
b = 9.3664 (1) Å | T = 0 K |
c = 30.0000 (1) Å | |
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 | x | y | z | Biso*/Beq | |
C1 | 0.4871 | 0.0157 | 0.4678 | | |
C2 | 0.1710 | 0.2777 | 0.8450 | | |
Ca1 | 0.0150 | 0.0161 | 0.8261 | | |
Ca2 | 0.4982 | 0.0104 | 0.1130 | | |
Ca3 | 0.5268 | 0.0035 | 0.8169 | | |
Ca4 | 0.9986 | 0.0120 | 0.1152 | | |
Ca5 | 0.2528 | 0.5908 | 0.1145 | | |
Ca6 | 0.2620 | 0.6348 | 0.8041 | | |
Ca7 | 0.7568 | 0.3928 | 0.1239 | | |
Ca8 | 0.2798 | 0.2725 | 0.7461 | | |
Ca9 | 0.7411 | 0.7352 | 0.1844 | | |
Ca10 | 0.7661 | 0.7447 | 0.7435 | | |
Ca11 | 0.2436 | 0.2585 | 0.1964 | | |
Ca12 | 0.7825 | 0.3828 | 0.6725 | | |
Ca13 | 0.2492 | 0.6207 | 0.2589 | | |
Ca14 | 0.2704 | 0.6177 | 0.6743 | | |
Ca15 | 0.7509 | 0.3736 | 0.2636 | | |
Ca16 | 0.5086 | 0.0169 | 0.6562 | | |
Ca17 | 0.9964 | 0.9837 | 0.2790 | | |
Ca18 | 0.0045 | 0.9987 | 0.6486 | | |
Ca19 | 0.4966 | 0.0009 | 0.2853 | | |
Ca20 | 0.0167 | 0.5244 | 0.5630 | | |
Ca21 | 0.4867 | 0.4915 | 0.3746 | | |
Ca22 | 0.5078 | 0.5150 | 0.5580 | | |
Ca23 | 0.9805 | 0.5019 | 0.3746 | | |
Ca24 | 0.7583 | 0.9022 | 0.5369 | | |
Ca25 | 0.2304 | 0.1109 | 0.3938 | | |
Ca26 | 0.2413 | 0.1566 | 0.5423 | | |
Ca27 | 0.7393 | 0.8474 | 0.3946 | | |
Ca28 | 0.2432 | 0.7302 | 0.4678 | | |
Ca29 | 0.7521 | 0.2593 | 0.4644 | | |
H1 | 0.8145 | 0.4469 | 0.7616 | | |
H2 | 0.4244 | 0.5122 | 0.1875 | | |
H3 | 0.4977 | 0.5071 | 0.7440 | | |
H4 | 0.9421 | 0.4953 | 0.1944 | | |
Na1 | 0.9024 | 0.4507 | 0.8751 | | |
O1 | 0.4834 | 0.1295 | 0.4907 | | |
O2 | 0.6560 | 0.9623 | 0.4594 | | |
O3 | 0.3254 | 0.9617 | 0.4539 | | |
O4 | 0.0280 | 0.2314 | 0.8684 | | |
O5 | 0.7111 | 0.7008 | 0.0350 | | |
O6 | 0.7384 | 0.6412 | 0.8858 | | |
O7 | 0.2520 | 0.3996 | 0.0638 | | |
O8 | 0.7613 | 0.9090 | 0.8632 | | |
O9 | 0.2457 | 0.1153 | 0.0729 | | |
O10 | 0.9311 | 0.6083 | 0.1002 | | |
O11 | 0.1936 | 0.4118 | 0.8365 | | |
O12 | 0.5859 | 0.6025 | 0.1108 | | |
O13 | 0.2885 | 0.1819 | 0.8281 | | |
O14 | 0.7515 | 0.8457 | 0.1064 | | |
O15 | 0.9425 | 0.7223 | 0.8192 | | |
O16 | 0.4379 | 0.2712 | 0.1241 | | |
O17 | 0.5761 | 0.7404 | 0.8152 | | |
O18 | 0.0697 | 0.2751 | 0.1257 | | |
O19 | 0.2577 | 0.9026 | 0.7866 | | |
O20 | 0.7456 | 0.1139 | 0.1511 | | |
O21 | 0.7958 | 0.9798 | 0.7693 | | |
O22 | 0.2525 | 0.0324 | 0.1666 | | |
O23 | 0.9550 | 0.2170 | 0.7692 | | |
O24 | 0.4215 | 0.8039 | 0.1622 | | |
O25 | 0.5872 | 0.1892 | 0.7654 | | |
O26 | 0.0616 | 0.8096 | 0.1670 | | |
O27 | 0.7637 | 0.5062 | 0.7380 | | |
O28 | 0.2847 | 0.5046 | 0.1890 | | |
O29 | 0.3550 | 0.5138 | 0.7444 | | |
O30 | 0.8025 | 0.4859 | 0.1936 | | |
O31 | 0.0987 | 0.7767 | 0.7225 | | |
O32 | 0.5698 | 0.2060 | 0.2201 | | |
O33 | 0.4557 | 0.8281 | 0.7191 | | |
O34 | 0.9333 | 0.1810 | 0.2205 | | |
O35 | 0.2280 | 0.0317 | 0.7113 | | |
O36 | 0.7241 | 0.9642 | 0.2227 | | |
O37 | 0.7901 | 0.1261 | 0.6973 | | |
O38 | 0.2601 | 0.8790 | 0.2365 | | |
O39 | 0.1191 | 0.3417 | 0.6802 | | |
O40 | 0.5756 | 0.6844 | 0.2570 | | |
O41 | 0.4633 | 0.2806 | 0.6691 | | |
O42 | 0.9331 | 0.7146 | 0.2605 | | |
O43 | 0.7604 | 0.8280 | 0.6566 | | |
O44 | 0.2477 | 0.1658 | 0.2830 | | |
O45 | 0.5917 | 0.5864 | 0.6481 | | |
O46 | 0.0843 | 0.4050 | 0.2763 | | |
O47 | 0.9529 | 0.6019 | 0.6428 | | |
O48 | 0.4366 | 0.3999 | 0.2934 | | |
O49 | 0.2756 | 0.8346 | 0.6289 | | |
O50 | 0.7738 | 0.1622 | 0.3073 | | |
O51 | 0.2236 | 0.1623 | 0.6197 | | |
O52 | 0.7325 | 0.8456 | 0.3157 | | |
O53 | 0.2757 | 0.4327 | 0.6106 | | |
O54 | 0.7533 | 0.5756 | 0.3225 | | |
O55 | 0.7441 | 0.0811 | 0.6040 | | |
O56 | 0.2430 | 0.9065 | 0.3334 | | |
O57 | 0.8593 | 0.3397 | 0.5967 | | |
O58 | 0.2212 | 0.6323 | 0.3353 | | |
O59 | 0.7497 | 0.6932 | 0.5809 | | |
O60 | 0.2048 | 0.3213 | 0.3524 | | |
O61 | 0.4325 | 0.9334 | 0.5591 | | |
O62 | 0.9044 | 0.0690 | 0.3806 | | |
O63 | 0.0743 | 0.9284 | 0.5660 | | |
O64 | 0.5484 | 0.0846 | 0.3674 | | |
O65 | 0.2545 | 0.6948 | 0.5549 | | |
O66 | 0.7498 | 0.3137 | 0.3784 | | |
O67 | 0.8707 | 0.1673 | 0.5313 | | |
O68 | 0.4295 | 0.7498 | 0.3902 | | |
O69 | 0.5503 | 0.2690 | 0.5618 | | |
O70 | 0.0677 | 0.7780 | 0.3957 | | |
O71 | 0.2525 | 0.4080 | 0.5109 | | |
O72 | 0.7454 | 0.5917 | 0.4247 | | |
O73 | 0.7885 | 0.4756 | 0.5021 | | |
O74 | 0.1825 | 0.5162 | 0.4347 | | |
O75 | 0.9125 | 0.7260 | 0.4887 | | |
O76 | 0.4431 | 0.3430 | 0.4380 | | |
O77 | 0.5545 | 0.6742 | 0.4928 | | |
O78 | 0.0987 | 0.2563 | 0.4507 | | |
P1 | 0.7459 | 0.6896 | 0.0835 | | |
P2 | 0.7554 | 0.7473 | 0.8482 | | |
P3 | 0.2522 | 0.2698 | 0.0934 | | |
P4 | 0.7843 | 0.1340 | 0.7488 | | |
P5 | 0.2492 | 0.8768 | 0.1851 | | |
P6 | 0.2585 | 0.8858 | 0.7345 | | |
P7 | 0.7423 | 0.1173 | 0.2030 | | |
P8 | 0.2704 | 0.3058 | 0.6439 | | |
P9 | 0.7481 | 0.7027 | 0.2891 | | |
P10 | 0.7625 | 0.6814 | 0.6328 | | |
P11 | 0.2429 | 0.3206 | 0.3012 | | |
P12 | 0.2615 | 0.8451 | 0.5770 | | |
P13 | 0.7445 | 0.1601 | 0.3588 | | |
P14 | 0.7530 | 0.2149 | 0.5732 | | |
P15 | 0.2410 | 0.7713 | 0.3633 | | |
P16 | 0.7508 | 0.6177 | 0.4761 | | |
P17 | 0.2460 | 0.3784 | 0.4597 | | |