U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1212217
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Mg-O; MgAsO11; crystal structure
- OSTI Identifier:
- 1664256
- DOI:
- https://doi.org/10.17188/1664256
Citation Formats
Materials Data on MgAsO11 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1664256.
Materials Data on MgAsO11 by Materials Project. United States. doi:https://doi.org/10.17188/1664256
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:Fri Jan 11 23:00:00 EST 2019
@article{osti_1664256,
title = {Materials Data on MgAsO11 by 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}
}