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Title: Materials Data on Mg2PO8 by Materials Project

Abstract

Mg2PO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.38 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. Inmore » the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.« less

Publication Date:
Other Number(s):
mp-1203214
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; Mg2PO8; Mg-O-P
OSTI Identifier:
1722269
DOI:
https://doi.org/10.17188/1722269

Citation Formats

The Materials Project. Materials Data on Mg2PO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722269.
The Materials Project. Materials Data on Mg2PO8 by Materials Project. United States. doi:https://doi.org/10.17188/1722269
The Materials Project. 2019. "Materials Data on Mg2PO8 by Materials Project". United States. doi:https://doi.org/10.17188/1722269. https://www.osti.gov/servlets/purl/1722269. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722269,
title = {Materials Data on Mg2PO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2PO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three equivalent PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.38 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms.},
doi = {10.17188/1722269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}