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Title: Materials Data on MnAsO5 by Materials Project

Abstract

MnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two MnAsO5 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.12 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.08 Å. In the fourth Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.10 Å. There are four inequivalent As3+more » sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. In the third As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. In the fourth As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mn7+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1201829
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; MnAsO5; As-Mn-O
OSTI Identifier:
1732036
DOI:
https://doi.org/10.17188/1732036

Citation Formats

The Materials Project. Materials Data on MnAsO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732036.
The Materials Project. Materials Data on MnAsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1732036
The Materials Project. 2019. "Materials Data on MnAsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1732036. https://www.osti.gov/servlets/purl/1732036. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732036,
title = {Materials Data on MnAsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {MnAsO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two MnAsO5 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.81–2.12 Å. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the third Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.08 Å. In the fourth Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.71–2.10 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of As–O bond distances ranging from 1.72–1.77 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of As–O bond distances ranging from 1.72–1.78 Å. In the third As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. In the fourth As3+ site, As3+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Mn7+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn7+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn7+ and one As3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one As3+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom.},
doi = {10.17188/1732036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}