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Title: Materials Data on Mn5Sn(PO4)6 by Materials Project

Abstract

Mn5Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.30 Å) Mn–O bond lengths. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Mn–O bond length. In the third Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Mn–O bond lengths. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedramore » that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.80+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-774344
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; Mn5Sn(PO4)6; Mn-O-P-Sn
OSTI Identifier:
1302500
DOI:
10.17188/1302500

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn5Sn(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302500.
Persson, Kristin, & Project, Materials. Materials Data on Mn5Sn(PO4)6 by Materials Project. United States. doi:10.17188/1302500.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn5Sn(PO4)6 by Materials Project". United States. doi:10.17188/1302500. https://www.osti.gov/servlets/purl/1302500. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1302500,
title = {Materials Data on Mn5Sn(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn5Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Mn+2.80+ sites. In the first Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.30 Å) Mn–O bond lengths. In the second Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Mn–O bond length. In the third Mn+2.80+ site, Mn+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. In the fourth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.07 Å) Mn–O bond lengths. In the fifth Mn+2.80+ site, Mn+2.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.80+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.80+ and one P5+ atom.},
doi = {10.17188/1302500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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