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Title: Materials Data on InBiSe3 by Materials Project

Abstract

InBiSe3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three InBiSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.71 Å) and three longer (2.99 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.

Authors:
Publication Date:
Other Number(s):
mp-1223842
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; InBiSe3; Bi-In-Se
OSTI Identifier:
1689615
DOI:
https://doi.org/10.17188/1689615

Citation Formats

The Materials Project. Materials Data on InBiSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689615.
The Materials Project. Materials Data on InBiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1689615
The Materials Project. 2020. "Materials Data on InBiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1689615. https://www.osti.gov/servlets/purl/1689615. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689615,
title = {Materials Data on InBiSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {InBiSe3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three InBiSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.71 Å) and three longer (2.99 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.},
doi = {10.17188/1689615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}