X-Ray Diffraction and Vibrational Spectroscopic Characteristics of Hydroxylclinohumite from Ruby-Bearing Marbles (Luc Yen District, Vietnam)

Table 3

Fractional atomic coordinates and equivalent isotropic atomic displacement parameters for (Mg_8.95Ti_0.05)(SiO₄)₄F_1.03OH_0.97 hydroxylclinohumite.

Atom	𝑥	𝑦	𝑧	𝑈equiv^∗
Mg1C	0.5	0.0	0.5	0.00564(15)
Mg1N	0.49754(8)	0.94627(4)	0.27411(3)	0.00572(13)
Mg25	0.00935(9)	0.14027(4)	0.17013(3)	0.00623(13)
Mg26	0.50902(9)	0.25031(4)	0.38821(3)	0.00543(13)
Mg3***	0.49278(9)	0.87792(5)	0.04300(3)	0.00673(16)
Si1	0.07336(7)	0.06623(3)	0.38929(3)	0.00437(12)
Si2	0.07655(7)	0.17671(3)	0.83517(3)	0.00443(12)
O1,1	0.73316(19)	0.06463(9)	0.38804(6)	0.0061(2)
O1,2	0.27828(19)	0.41986(9)	0.38785(6)	0.00578(19)
O1,3	0.22309(19)	0.11231(9)	0.29332(7)	0.0067(2)
O1,4	0.22211(19)	0.15865(9)	0.48625(7)	0.0067(2)
O2,1	0.23638(19)	0.32266(9)	0.16264(6)	0.0061(2)
O2,2	0.77894(19)	0.96858(9)	0.16240(7)	0.0063(2)
O2,3	0.72441(19)	0.27995(9)	0.26242(7)	0.0066(2)
O2,4	0.72798(19)	0.22672(9)	0.07007(7)	0.0065(2)
F***	0.26229(19)	0.04631(8)	0.05580(6)	0.0093(2)
H***	0.090(10)	0.020(5)	0.013(4)	0.050**

∗According to Fischer and Tillmanns [57].
∗∗Fixed in the refinement.
∗∗∗Occupancy: Mg3/Ti3 = Mg_0.976(2)Ti_0.024(2), O/F = O_0.477(4)F_0.523(4), H = H_0.477(4).