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Title: Materials Data on Mn4(SiO3)5 by Materials Project

Abstract

Mn4(SiO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.46 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.40 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.64 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt anglesmore » range from 14–67°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+2.50+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mvc-12038
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Mn-O-Si; Mn4(SiO3)5; crystal structure
OSTI Identifier:
1318413
DOI:
https://doi.org/10.17188/1318413

Citation Formats

Materials Data on Mn4(SiO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318413.
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Materials Data on Mn4(SiO3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1318413
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2020. "Materials Data on Mn4(SiO3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1318413. https://www.osti.gov/servlets/purl/1318413. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1318413,
title = {Materials Data on Mn4(SiO3)5 by Materials Project},
abstractNote = {Mn4(SiO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.46 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.40 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.64 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mn+2.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn+2.50+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one Si4+ atom.},
doi = {10.17188/1318413},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1318413
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