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Page 6 of 18 Seo et al. Energy Mater. 2025, 5, 500123 https://dx.doi.org/10.20517/energymater.2025.38

a
Table 2. Atomic coordinates, site occupancies, and equivalent isotropic atomic displacement parameters (U ) for the Ca Yb Zn Sb (0 ≤ x ≤ 1.28(2), 0.02(2) ≤ y ≤ 0.05(2)) system
4-y
9
9-x
eq
x
2
a
Atom Wyckoff position Occupancy x y z U (Å )
eq
Ca Zn Sb
9 4.48(2) 9
b 1
A1 4h 1 0.0602(1) 0.4087(1) / 2 0.0067(2)
b 1
A2 4h 1 0.1223(1) 0.2391(1) / 0.0090(2)
2
b 1
A3 4h 1 0.3634(1) 0.3622(1) / 0.0077(2)
2
b
A4 4g 1 0.2891(1) 0.1026(1) 0 0.0115(2)
b
A5 2a 1 0 0 0 0.0106(3)
1
Zn1 4h 0.24(1) 0.1042(3) 0.1029(2) / 0.017(1)
2
Zn2 4g 1 0.2208(1) 0.4546(1) 0 0.0088(2)
Zn3 4g 1 0.3798(1) 0.2611(1) 0 0.0093(2)
1
Sb1 4h 1 0.1941(1) 0.0035(1) / 2 0.0067(1)
1
Sb2 4h 1 0.3773(1) 0.1948(1) / 0.0067(1)
2
Sb3 4g 1 0.0402(1) 0.1476(1) 0 0.0049(1)
Sb4 4g 1 0.1907(1) 0.3333(1) 0 0.0043(1)
Sb5 2c 1 0 0 0 0.0050(1)
Ca Yb Zn Sb
8.43(2) 0.57 4.46(1) 9
b 1
A1 4h 0.94(1)/0.06 0.0611(1) 0.4089(1) / 0.0127(3)
2
b 1
A2 4h 0.94(1)/0.06 0.1229(1) 0.2390(1) / 0.0158(3)
2
b 1
A3 4h 0.91(1)/0.09 0.3634(1) 0.3616(1) / 2 0.0139(3)
b
A4 4g 0.94(1)/0.06 0.2892(1) 0.1022(1) 0 0.0190(4)
b
A5 2a 0.96(1)/0.04 0 0 0 0.0159(5)
1
Zn1 4h 0.23(1) 0.1044(4) 0.1026(2) / 0.031(2)
2
Zn2 4g 1 0.2217(6) 0.4542(1) 0 0.0171(2)
Zn3 4g 1 0.3806(1) 0.2606(1) 0 0.0193(2)
1
Sb1 4h 1 0.1939(1) 0.0032(1) / 0.0127(1)
2
1
Sb2 4h 1 0.3777(1) 0.1946(1) / 0.0127(1)
2
Sb3 4g 1 0.0405(1) 0.1477(1) 0 0.0108(1)
Sb4 4g 1 0.1909(1) 0.3331(1) 0 0.0099(1)
1
Sb5 2c 1 0 / 0 0.0115(2)
2
Ca 8.01(3) Yb 0.99 Zn 4.46(1) Sb 9
b 1
A1 4h 0.89(1)/0.11 0.06080(7) 0.40877(4) / 0.0070(4)
2
b 1
A2 4h 0.90(1)/0.10 0.12213(7) 0.23920(4) / 0.0095(4)
2