Phys. Chem. Chem. Phys.
8 (2006) 2464-2472
M. Corno, C. Busco, B. Civalleri and P. Ugliengo
Ab Initio QM Study of Structural and Vibrational Features of Hexagonal Hydroxyapatite Ca
10
(PO
4
)
6
(OH)
2
Vibrations
Animation
Vectors
View
Entire Cell
Few atoms
Cell
Perspective
Along
Polyhedra
None
Transp.
Solid
H Bonds
Atoms size
Tiny
Small
Big
Bond width
Thin
Thick
-17.8(E1)
-17.8(E1)
-1.1 (A)
1.2 (E1)
1.2 (E1)
85.0 (B)
105.6 (E2)
105.6 (E2)
116.1 (A)
123.9 (E1)
123.9 (E1)
141.4 (E2)
141.4 (E2)
163.4 (E1)
163.4 (E1)
166.6 (E2)
166.6 (E2)
171.3 (E2)
171.3 (E2)
180.3 (B)
187.8 (A)
191.2 (B)
203.6 (A)
212.3 (E2)
212.3 (E2)
216.4 (B)
219.9 (E1)
219.9 (E1)
227.6 (A)
231.9 (B)
239.0 (A)
245.6 (E1)
245.6 (E1)
248.2 (E2)
248.2 (E2)
252.8 (E1)
252.8 (E1)
256.6 (B)
256.6 (A)
264.5 (E2)
264.5 (E2)
276.1 (B)
277.7 (E2)
277.7 (E2)
278.0 (E1)
278.0 (E1)
290.7 (B)
291.5 (E1)
291.5 (E1)
297.8 (A)
299.6 (E2)
299.6 (E2)
320.1 (A)
321.1 (B)
327.3 (E2)
327.3 (E2)
331.2 (B)
332.7 (A)
340.3 (E1)
340.3 (E1)
357.0 (E2)
357.0 (E2)
363.1 (A)
364.9 (B)
378.6 (E1)
378.6 (E1)
379.7 (B)
382.1 (A)
451.7 (E2)
451.7 (E2)
459.1 (E1)
459.1 (E1)
476.0 (E1)
476.0 (E1)
476.8 (B)
481.9 (E2)
481.9 (E2)
499.8 (E2)
499.8 (E2)
506.3 (A)
514.7 (E1)
514.7 (E1)
527.2 (A)
532.6 (B)
591.4 (E2)
591.4 (E2)
598.7 (A)
602.1 (E1)
602.1 (E1)
617.5 (B)
621.5 (E2)
621.5 (E2)
630.3 (A)
631.5 (E1)
631.5 (E1)
638.9 (E1)
638.9 (E1)
646.1 (B)
656.0 (A)
663.5 (E2)
663.5 (E2)
665.0 (B)
681.6 (E1)
681.6 (E1)
758.2 (E2)
758.2 (E2)
990.3 (E1)
990.3 (E1)
991.3 (A)
991.4 (B)
992.7 (E2)
992.7 (E2)
1079.7 (E1)
1079.7 (E1)
1080.5 (E2)
1080.5 (E2)
1087.8 (A)
1100.4 (B)
1107.0 (E1)
1107.0 (E1)
1108.9 (E2)
1108.9 (E2)
1110.9 (A)
1126.3 (E2)
1126.3 (E2)
1126.8 (A)
1145.7 (E1)
1145.7 (E1)
1151.7 (B)
1179.5 (B)
3772.3 (B)
3774.4 (A)
P
O
Ca
H