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Title: Materials Data on In4Se3 by Materials Project

Abstract

In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to fivemore » In+1.50+ atoms.« less

Publication Date:
Other Number(s):
mp-19932
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; In4Se3; In-Se
OSTI Identifier:
1195118
DOI:
https://doi.org/10.17188/1195118

Citation Formats

The Materials Project. Materials Data on In4Se3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195118.
The Materials Project. Materials Data on In4Se3 by Materials Project. United States. doi:https://doi.org/10.17188/1195118
The Materials Project. 2020. "Materials Data on In4Se3 by Materials Project". United States. doi:https://doi.org/10.17188/1195118. https://www.osti.gov/servlets/purl/1195118. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1195118,
title = {Materials Data on In4Se3 by Materials Project},
author = {The Materials Project},
abstractNote = {In4Se3 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two In4Se3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to five Se2- atoms to form distorted edge-sharing InSe5 square pyramids. There are a spread of In–Se bond distances ranging from 3.01–3.47 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.68 Å) and one longer (2.75 Å) In–Se bond lengths. In the third In+1.50+ site, In+1.50+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both In–Se bond lengths are 2.84 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.74 Å) In–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+1.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+1.50+ atoms.},
doi = {10.17188/1195118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}