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Title: Materials Data on LiMgCr3(SO4)6 by Materials Project

Abstract

LiMgCr3(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that sharemore » a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769554
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; LiMgCr3(SO4)6; Cr-Li-Mg-O-S
OSTI Identifier:
1298873
DOI:
10.17188/1298873

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMgCr3(SO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298873.
Persson, Kristin, & Project, Materials. Materials Data on LiMgCr3(SO4)6 by Materials Project. United States. doi:10.17188/1298873.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMgCr3(SO4)6 by Materials Project". United States. doi:10.17188/1298873. https://www.osti.gov/servlets/purl/1298873. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1298873,
title = {Materials Data on LiMgCr3(SO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMgCr3(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are six inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. In the fourth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the sixth S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+5.67+ and one S+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+4.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S+4.67+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mg2+, and one S+4.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S+4.67+ atom.},
doi = {10.17188/1298873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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