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Title: Materials Data on In5Se5Br by Materials Project

Abstract

In5Se5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.84 Å. In the second In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) In–Se bond lengths. Both In–Br bond lengths are 2.99 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to six Se2- and one Br1- atom. There are a spread of In–Se bond distances ranging from 3.23–3.48 Å. The In–Br bond length is 3.46 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-likemore » geometry to four In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a distorted L-shaped geometry to three In+2.20+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1262892
Report Number(s):
mp-510346
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; In5Se5Br; Br-In-Se

Citation Formats

The Materials Project. Materials Data on In5Se5Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262892.
The Materials Project. Materials Data on In5Se5Br by Materials Project. United States. https://doi.org/10.17188/1262892
The Materials Project. 2020. "Materials Data on In5Se5Br by Materials Project". United States. https://doi.org/10.17188/1262892. https://www.osti.gov/servlets/purl/1262892.
@article{osti_1262892,
title = {Materials Data on In5Se5Br by Materials Project},
author = {The Materials Project},
abstractNote = {In5Se5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.84 Å. In the second In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) In–Se bond lengths. Both In–Br bond lengths are 2.99 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. All In–Se bond lengths are 2.72 Å. In the fifth In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to six Se2- and one Br1- atom. There are a spread of In–Se bond distances ranging from 3.23–3.48 Å. The In–Br bond length is 3.46 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a distorted L-shaped geometry to three In+2.20+ atoms.},
doi = {10.17188/1262892},
url = {https://www.osti.gov/biblio/1262892}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}