Materials Data on Bi2(PSe3)3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1203032· OSTI ID:1203032

Bi2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Bi2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.55 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Bi+1.50+ 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: 1203032
• Report Number(s): mp-28975
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-P-Se
Bi2(PSe3)3
crystal structure