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Title: Materials Data on MgP4 by Materials Project

Abstract

MgP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six P+0.50- atoms to form MgP6 octahedra that share corners with four equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–P bond distances ranging from 2.63–2.89 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Mg2+ and two equivalent P+0.50- atoms to form distorted PMg2P2 tetrahedra that share corners with two equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Mg2+ and three P+0.50- atoms to form PMgP3 tetrahedra that share corners with five equivalent MgP6 octahedra and corners with nine PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–78°. The P–P bond length is 2.27 Å.

Authors:
Publication Date:
Other Number(s):
mp-384
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; MgP4; Mg-P
OSTI Identifier:
1207516
DOI:
https://doi.org/10.17188/1207516

Citation Formats

The Materials Project. Materials Data on MgP4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207516.
The Materials Project. Materials Data on MgP4 by Materials Project. United States. doi:https://doi.org/10.17188/1207516
The Materials Project. 2020. "Materials Data on MgP4 by Materials Project". United States. doi:https://doi.org/10.17188/1207516. https://www.osti.gov/servlets/purl/1207516. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1207516,
title = {Materials Data on MgP4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six P+0.50- atoms to form MgP6 octahedra that share corners with four equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–P bond distances ranging from 2.63–2.89 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Mg2+ and two equivalent P+0.50- atoms to form distorted PMg2P2 tetrahedra that share corners with two equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Mg2+ and three P+0.50- atoms to form PMgP3 tetrahedra that share corners with five equivalent MgP6 octahedra and corners with nine PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–78°. The P–P bond length is 2.27 Å.},
doi = {10.17188/1207516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}