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Title: Materials Data on Sr5Cr3ClO12 by Materials Project

Abstract

Sr5(CrO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There aremore » one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr5+ atom. Cl1- is bonded to six Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.« less

Publication Date:
Other Number(s):
mp-1179227
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; Sr5Cr3ClO12; Cl-Cr-O-Sr
OSTI Identifier:
1705555
DOI:
https://doi.org/10.17188/1705555

Citation Formats

The Materials Project. Materials Data on Sr5Cr3ClO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705555.
The Materials Project. Materials Data on Sr5Cr3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1705555
The Materials Project. 2020. "Materials Data on Sr5Cr3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1705555. https://www.osti.gov/servlets/purl/1705555. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705555,
title = {Materials Data on Sr5Cr3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5(CrO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr5+ atom. Cl1- is bonded to six Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.},
doi = {10.17188/1705555},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}