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Title: Materials Data on MnAl2SiO5 by Materials Project

Abstract

MnAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Mn–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.86 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the third O site, O is bonded in a trigonal planar geometry to one Mn and two equivalent Al atoms. In the fourthmore » O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mn, one Al, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213128
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; MnAl2SiO5; Al-Mn-O-Si
OSTI Identifier:
1731393
DOI:
https://doi.org/10.17188/1731393

Citation Formats

The Materials Project. Materials Data on MnAl2SiO5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1731393.
The Materials Project. Materials Data on MnAl2SiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1731393
The Materials Project. 2019. "Materials Data on MnAl2SiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1731393. https://www.osti.gov/servlets/purl/1731393. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1731393,
title = {Materials Data on MnAl2SiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {MnAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. Mn is bonded in a distorted bent 120 degrees geometry to two O atoms. There are one shorter (2.05 Å) and one longer (2.27 Å) Mn–O bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.86 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to three equivalent Al atoms. In the third O site, O is bonded in a trigonal planar geometry to one Mn and two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mn, one Al, and one Si atom.},
doi = {10.17188/1731393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}