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Title: Materials Data on Mn5(AsO8)2 by Materials Project

Abstract

Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+4.40+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.40+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.40+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.40+ atoms.« less

Publication Date:
Other Number(s):
mp-1205143
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; Mn5(AsO8)2; As-Mn-O
OSTI Identifier:
1684531
DOI:
https://doi.org/10.17188/1684531

Citation Formats

The Materials Project. Materials Data on Mn5(AsO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684531.
The Materials Project. Materials Data on Mn5(AsO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684531
The Materials Project. 2020. "Materials Data on Mn5(AsO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684531. https://www.osti.gov/servlets/purl/1684531. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684531,
title = {Materials Data on Mn5(AsO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn5(AsO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Mn5(AsO8)2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn+4.40+ sites. In the first Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.39 Å. In the third Mn+4.40+ site, Mn+4.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of As–O bond distances ranging from 1.68–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+4.40+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mn+4.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn+4.40+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+4.40+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.40+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+4.40+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.40+ atoms.},
doi = {10.17188/1684531},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}