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Title: Materials Data on InAg2BiSe4 by Materials Project

Abstract

Ag2InBiSe4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ag–Se bond distances ranging from 2.81–2.93 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent InSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All In–Se bond lengths are 2.85 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent BiSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.95 Å) and four longer (2.96 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. Inmore » the first Se2- site, Se2- is bonded to three equivalent Ag1+, two equivalent In3+, and one Bi3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+, one In3+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeInAg3Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.« less

Authors:
Publication Date:
Other Number(s):
mp-1224101
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; InAg2BiSe4; Ag-Bi-In-Se
OSTI Identifier:
1672901
DOI:
https://doi.org/10.17188/1672901

Citation Formats

The Materials Project. Materials Data on InAg2BiSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672901.
The Materials Project. Materials Data on InAg2BiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1672901
The Materials Project. 2020. "Materials Data on InAg2BiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1672901. https://www.osti.gov/servlets/purl/1672901. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672901,
title = {Materials Data on InAg2BiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2InBiSe4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ag–Se bond distances ranging from 2.81–2.93 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent InSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All In–Se bond lengths are 2.85 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent BiSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.95 Å) and four longer (2.96 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+, two equivalent In3+, and one Bi3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+, one In3+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeInAg3Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},
doi = {10.17188/1672901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}