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Title: Materials Data on Mg(SbO2)2 by Materials Project

Abstract

MgSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.78 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to formmore » distorted corner-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.56 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-5424
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg(SbO2)2; Mg-O-Sb
OSTI Identifier:
1321373
DOI:
https://doi.org/10.17188/1321373

Citation Formats

The Materials Project. Materials Data on Mg(SbO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321373.
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The Materials Project. Materials Data on Mg(SbO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1321373
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The Materials Project. 2020. "Materials Data on Mg(SbO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1321373. https://www.osti.gov/servlets/purl/1321373. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1321373,
title = {Materials Data on Mg(SbO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.98–2.49 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.78 Å. In the fifth Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted corner-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.58 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.56 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.12 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.73 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Sb3+ atoms.},
doi = {10.17188/1321373},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1321373
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