Materials Data on CuBi(PSe3)2 by Materials Project
CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1283841
- Report Number(s):
- mp-683998
- Country of Publication:
- United States
- Language:
- English
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