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Title: Materials Data on Mn7(AsO4)6 by Materials Project

Abstract

Mn7(AsO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.57+ sites. In the first Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six AsO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. In the second Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. In the third Mn+2.57+ site, Mn+2.57+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with five AsO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. In the fourth Mn+2.57+ site, Mn+2.57+ is bondedmore » to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203032
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; Mn7(AsO4)6; As-Mn-O
OSTI Identifier:
1732530
DOI:
https://doi.org/10.17188/1732530

Citation Formats

The Materials Project. Materials Data on Mn7(AsO4)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732530.
The Materials Project. Materials Data on Mn7(AsO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1732530
The Materials Project. 2019. "Materials Data on Mn7(AsO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1732530. https://www.osti.gov/servlets/purl/1732530. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732530,
title = {Materials Data on Mn7(AsO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn7(AsO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.57+ sites. In the first Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six AsO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.12–2.29 Å. In the second Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.00–2.34 Å. In the third Mn+2.57+ site, Mn+2.57+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with five AsO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. In the fourth Mn+2.57+ site, Mn+2.57+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of As–O bond distances ranging from 1.67–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.57+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.57+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.57+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.57+ and one As5+ atom.},
doi = {10.17188/1732530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}