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Title: Materials Data on MnFe3Sb2(PO4)6 by Materials Project

Abstract

MnFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ 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 (2.14 Å) Mn–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.36 Å) Sb–O bond lengths. In the secondmore » Sb4+ site, Sb4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.36 Å) Sb–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 MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176436
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; MnFe3Sb2(PO4)6; Fe-Mn-O-P-Sb
OSTI Identifier:
1683879
DOI:
https://doi.org/10.17188/1683879

Citation Formats

The Materials Project. Materials Data on MnFe3Sb2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683879.
The Materials Project. Materials Data on MnFe3Sb2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1683879
The Materials Project. 2020. "Materials Data on MnFe3Sb2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1683879. https://www.osti.gov/servlets/purl/1683879. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683879,
title = {Materials Data on MnFe3Sb2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFe3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mn2+ 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 (2.14 Å) Mn–O bond lengths. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.13 Å) Fe–O bond lengths. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.36 Å) Sb–O bond lengths. In the second Sb4+ site, Sb4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.36 Å) Sb–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 MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.67+, one Sb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one P5+ atom.},
doi = {10.17188/1683879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}