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Title: Materials Data on MgAl2(PO5)2 by Materials Project

Abstract

MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second Omore » site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194286
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; MgAl2(PO5)2; Al-Mg-O-P
OSTI Identifier:
1691141
DOI:
https://doi.org/10.17188/1691141

Citation Formats

The Materials Project. Materials Data on MgAl2(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691141.
The Materials Project. Materials Data on MgAl2(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691141
The Materials Project. 2020. "Materials Data on MgAl2(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691141. https://www.osti.gov/servlets/purl/1691141. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1691141,
title = {Materials Data on MgAl2(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Al–O bond distances ranging from 1.82–2.04 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Mg, one Al, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Mg and two equivalent Al atoms.},
doi = {10.17188/1691141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}