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Title: Materials Data on Cr4Si4O13 by Materials Project

Abstract

Cr4Si4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.52 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.21 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.28 Å. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.16 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CrO6 octahedra and an edgeedge with one CrO6more » octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+2.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Cr+2.50+ and one Si4+ atom to form distorted edge-sharing OCr3Si tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr+2.50+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768078
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; Cr4Si4O13; Cr-O-Si
OSTI Identifier:
1298184
DOI:
10.17188/1298184

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cr4Si4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298184.
Persson, Kristin, & Project, Materials. Materials Data on Cr4Si4O13 by Materials Project. United States. doi:10.17188/1298184.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cr4Si4O13 by Materials Project". United States. doi:10.17188/1298184. https://www.osti.gov/servlets/purl/1298184. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1298184,
title = {Materials Data on Cr4Si4O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cr4Si4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.52 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.21 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.07–2.28 Å. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.16 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+2.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Cr+2.50+ and one Si4+ atom to form distorted edge-sharing OCr3Si tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr+2.50+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Cr+2.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1298184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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