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Title: Materials Data on MgAsO11 by Materials Project

Abstract

MgAsO11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgAsO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–2.11 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and onemore » O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.33 Å) O–O bond length. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one As and one O atom.« less

Publication Date:
Other Number(s):
mp-1212217
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; MgAsO11; As-Mg-O
OSTI Identifier:
1664256
DOI:
https://doi.org/10.17188/1664256

Citation Formats

The Materials Project. Materials Data on MgAsO11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664256.
The Materials Project. Materials Data on MgAsO11 by Materials Project. United States. doi:https://doi.org/10.17188/1664256
The Materials Project. 2019. "Materials Data on MgAsO11 by Materials Project". United States. doi:https://doi.org/10.17188/1664256. https://www.osti.gov/servlets/purl/1664256. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664256,
title = {Materials Data on MgAsO11 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAsO11 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MgAsO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. As is bonded to four O atoms to form distorted AsO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–2.11 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mg and one As atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.33 Å) O–O bond length. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one As and one O atom.},
doi = {10.17188/1664256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}