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Title: Materials Data on CsMgH12(ClO2)3 by Materials Project

Abstract

CsCl3Mg(H2O)6 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one CsCl3 framework. In the CsCl3 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.39–3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.40–3.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.more » In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721171
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; CsMgH12(ClO2)3; Cl-Cs-H-Mg-O
OSTI Identifier:
1287315
DOI:
10.17188/1287315

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsMgH12(ClO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287315.
Persson, Kristin, & Project, Materials. Materials Data on CsMgH12(ClO2)3 by Materials Project. United States. doi:10.17188/1287315.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsMgH12(ClO2)3 by Materials Project". United States. doi:10.17188/1287315. https://www.osti.gov/servlets/purl/1287315. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287315,
title = {Materials Data on CsMgH12(ClO2)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsCl3Mg(H2O)6 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one CsCl3 framework. In the CsCl3 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.39–3.44 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cs–Cl bond distances ranging from 3.40–3.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ atoms.},
doi = {10.17188/1287315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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