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Title: Materials Data on CaSeO3 by Materials Project

Abstract

CaSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom.

Publication Date:
Other Number(s):
mp-557997
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; CaSeO3; Ca-O-Se
OSTI Identifier:
1270115
DOI:
https://doi.org/10.17188/1270115

Citation Formats

The Materials Project. Materials Data on CaSeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270115.
The Materials Project. Materials Data on CaSeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1270115
The Materials Project. 2020. "Materials Data on CaSeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1270115. https://www.osti.gov/servlets/purl/1270115. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270115,
title = {Materials Data on CaSeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom.},
doi = {10.17188/1270115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}