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Title: Materials Data on CaSeO4 by Materials Project

Abstract

CaSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaSeO4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1190384
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; CaSeO4; Ca-O-Se
OSTI Identifier:
1738117
DOI:
https://doi.org/10.17188/1738117

Citation Formats

The Materials Project. Materials Data on CaSeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738117.
The Materials Project. Materials Data on CaSeO4 by Materials Project. United States. doi:https://doi.org/10.17188/1738117
The Materials Project. 2020. "Materials Data on CaSeO4 by Materials Project". United States. doi:https://doi.org/10.17188/1738117. https://www.osti.gov/servlets/purl/1738117. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1738117,
title = {Materials Data on CaSeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaSeO4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.},
doi = {10.17188/1738117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}