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Title: Materials Data on Ca2MnWO6 by Materials Project

Abstract

Ca2MnWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. All W–O bond lengths are 1.96 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Mn2+ atom to form distorted corner-sharing OCa2MnW tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-19108
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; Ca2MnWO6; Ca-Mn-O-W
OSTI Identifier:
1193929
DOI:
10.17188/1193929

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2MnWO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193929.
Persson, Kristin, & Project, Materials. Materials Data on Ca2MnWO6 by Materials Project. United States. doi:10.17188/1193929.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2MnWO6 by Materials Project". United States. doi:10.17188/1193929. https://www.osti.gov/servlets/purl/1193929. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1193929,
title = {Materials Data on Ca2MnWO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2MnWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. All W–O bond lengths are 1.96 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Mn2+ atom to form distorted corner-sharing OCa2MnW tetrahedra.},
doi = {10.17188/1193929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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