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Title: Materials Data on Mn2AsHO5 by Materials Project

Abstract

Mn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1202591
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; Mn2AsHO5; As-H-Mn-O
OSTI Identifier:
1746709
DOI:
https://doi.org/10.17188/1746709

Citation Formats

The Materials Project. Materials Data on Mn2AsHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746709.
The Materials Project. Materials Data on Mn2AsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1746709
The Materials Project. 2020. "Materials Data on Mn2AsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1746709. https://www.osti.gov/servlets/purl/1746709. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746709,
title = {Materials Data on Mn2AsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four equivalent MnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.17 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with four equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom.},
doi = {10.17188/1746709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}