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Title: Materials Data on Mn3FeSn2(PO4)6 by Materials Project

Abstract

Mn3FeSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.23 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (2.02 Å) and three longer (2.23 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.93 Å) and three longer (2.16 Å) Fe–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to formmore » distorted SnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.14 Å) and three longer (2.15 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.11 Å) and three longer (2.13 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 FeO6 octahedra, corners with two SnO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-776118
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; Mn3FeSn2(PO4)6; Fe-Mn-O-P-Sn
OSTI Identifier:
1304138
DOI:
https://doi.org/10.17188/1304138

Citation Formats

The Materials Project. Materials Data on Mn3FeSn2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304138.
The Materials Project. Materials Data on Mn3FeSn2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1304138
The Materials Project. 2020. "Materials Data on Mn3FeSn2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1304138. https://www.osti.gov/servlets/purl/1304138. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304138,
title = {Materials Data on Mn3FeSn2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3FeSn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.23 Å) Mn–O bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (2.02 Å) and three longer (2.23 Å) Mn–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.93 Å) and three longer (2.16 Å) Fe–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one FeO6 octahedra, and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.14 Å) and three longer (2.15 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 pentagonal pyramid. There are three shorter (2.11 Å) and three longer (2.13 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 FeO6 octahedra, corners with two SnO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, and corners with two MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.33+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.33+ and one P5+ atom.},
doi = {10.17188/1304138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}