Table 1 Crystal structure of BaPt4Se6 at room temperature and 100 K.
Temperature | 300 K | 100 K | ||||
|---|---|---|---|---|---|---|
Crystal system | Monoclinic | Monoclinic | ||||
Space group | C2/c (no. 15) | C2/c (no. 15) | ||||
a | 12.715(4) Å | 12.709(2) Å | ||||
b | 7.406(2) Å | 7.4004(14) Å | ||||
c | 12.461(3) Å | 12.406(2) Å | ||||
β | 118.089(7)° | 118.374(8)° | ||||
Z | 4 | 4 | ||||
Atomic position | ||||||
Ba1(4c) | 1/4 | 3/4 | 1/2 | 1/4 | 3/4 | 1/2 |
Pt1(4e) | 0 | 0.35664(5) | 1/4 | 0 | 0.35783(4) | 1/4 |
Pt2(4e) | 0 | 0.85699(5) | 1/4 | 0 | 0.85812(4) | 1/4 |
Pt3(8f) | 0.25059(2) | 0.59819(3) | 0.24539(3) | 0.25057(2) | 0.59922(3) | 0.24530(2) |
Se1(8f) | 0.03278(6) | 0.61103(8) | 0.13512(7) | 0.03223(5) | 0.61205(7) | 0.13456(5) |
Se2(8f) | 0.22316(6) | 0.35380(9) | 0.36289(7) | 0.22376(5) | 0.35499(7) | 0.36357(5) |
Se3(8f) | 0.03163(6) | 0.10257(8) | 0.13610(7) | 0.03117(5) | 0.10391(7) | 0.13565(5) |
Absorption coefficient | 78.633 mm−1 | 79.292 mm−1 | ||||
θ range | 3.30–30.57° | 3.30–30.54° | ||||
Independent reflections | 1599 | 1575 | ||||
Refine Parameters | 54 | 54 | ||||
R(int) | 0.0564 | 0.0458 | ||||
Final R indices | R1 = 0.027, wR2 = 0.058 | R1 = 0.022, wR2 = 0.055 | ||||
Goodness-of-fit | 1.056 | 1.076 | ||||
