Ultrafast Hydro-Micromechanical Synthesis of Calcium Zincate: Structural and Morphological Characterizations

Table 4

Atomic coordinates and equivalent isotropic displacement factors obtained by single crystal (bold) and powder (italic) X-ray diffraction of the Rietveld refinement of Figure 5.

Atoms	Sites	x	y	z
Zn	4e	0.46626(2)	0.16559(2)	0.83731(2)	0.577(4)
		0.46711(14)	0.16514(8)	0.83638(14)	2.939(30)
Ca	2a	0.00000(0)	0.00000(0)	0.00000(0)	0.575(5)
		0.00000(0)	0.00000(0)	0.00000(0)	2.729(49)
O1	4e	0.53207(10)	0.18022(6)	0.19014(12)	0.743(11)
		0.53231(57)	0.18189(32)	0.18346(58)	3.029(93)
O2	4e	0.33939(10)	−0.04234(6)	0.24622(11)	0.781(11)
		0.33799(53)	−0.04301(33)	0.24307(52)	3.155(99)
O3	4e	0.16285(10)	0.12494(6)	0.76040(11)	0.813(11)
		0.16318(56)	0.12393(30)	0.76207(52)	2.804(93)
O4	4e	0.03722(11)	−0.15929(6)	0.73424(12)	0.922(11)
		0.03638(53)	−0.15875(29)	0.73272(53)	3.549(90)
H1	4e	0.475(3)	0.120(2)	0.237(3)	3.3(4)
H2	4e	0.326(3)	0.0511(19)	0.378(4)	3.6(5)
H3	4e	0.123(4)	0.117(2)	0.623(4)	4.4(6)
H4	4e	0.162(4)	−0.1709(16)	0.741(4)	3.1(5)
H5	4e	0.024(3)	0.2276(19)	0.262(3)	3.1(5)