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Title: Materials Data on MgPO4 by Materials Project

Abstract

MgPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.95 Å) and two longer (2.05 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt anglesmore » range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two 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 single-bond geometry to one Mg atom.« less

Publication Date:
Other Number(s):
mp-1197696
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; MgPO4; Mg-O-P
OSTI Identifier:
1651618
DOI:
https://doi.org/10.17188/1651618

Citation Formats

The Materials Project. Materials Data on MgPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651618.
The Materials Project. Materials Data on MgPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1651618
The Materials Project. 2020. "Materials Data on MgPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1651618. https://www.osti.gov/servlets/purl/1651618. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1651618,
title = {Materials Data on MgPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgPO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (1.95 Å) and two longer (2.05 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two 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 single-bond geometry to one Mg atom.},
doi = {10.17188/1651618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}