Materials Data on InSnBr3 by Materials Project
Abstract
InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1224379
- 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; InSnBr3; Br-In-Sn
- OSTI Identifier:
- 1749538
- DOI:
- https://doi.org/10.17188/1749538
Citation Formats
The Materials Project. Materials Data on InSnBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749538.
The Materials Project. Materials Data on InSnBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1749538
The Materials Project. 2020.
"Materials Data on InSnBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1749538. https://www.osti.gov/servlets/purl/1749538. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749538,
title = {Materials Data on InSnBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sn–Br bond distances ranging from 3.19–3.25 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.81 Å) and two longer (3.20 Å) Sn–Br bond lengths. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms.},
doi = {10.17188/1749538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}