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Title: Materials Data on CsIn3O5 by Materials Project

Abstract

CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. Inmore » the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.« less

Publication Date:
Other Number(s):
mp-559213
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; CsIn3O5; Cs-In-O
OSTI Identifier:
1270726
DOI:
https://doi.org/10.17188/1270726

Citation Formats

The Materials Project. Materials Data on CsIn3O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270726.
The Materials Project. Materials Data on CsIn3O5 by Materials Project. United States. doi:https://doi.org/10.17188/1270726
The Materials Project. 2020. "Materials Data on CsIn3O5 by Materials Project". United States. doi:https://doi.org/10.17188/1270726. https://www.osti.gov/servlets/purl/1270726. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270726,
title = {Materials Data on CsIn3O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CsIn3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.26 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.14–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.14–2.38 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of In–O bond distances ranging from 2.11–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three In3+ atoms. In the fourth O2- site, O2- is bonded to six In3+ atoms to form edge-sharing OIn6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three In3+ atoms.},
doi = {10.17188/1270726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}