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Title: Materials Data on CaSeO3 by Materials Project

Abstract

CaSeO3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.38 Å) and four longer (2.44 Å) Ca–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-754140
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; CaSeO3; Ca-O-Se
OSTI Identifier:
1289261
DOI:
https://doi.org/10.17188/1289261

Citation Formats

The Materials Project. Materials Data on CaSeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289261.
The Materials Project. Materials Data on CaSeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289261
The Materials Project. 2020. "Materials Data on CaSeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289261. https://www.osti.gov/servlets/purl/1289261. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289261,
title = {Materials Data on CaSeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSeO3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.38 Å) and four longer (2.44 Å) Ca–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom.},
doi = {10.17188/1289261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}