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Title: Materials Data on Mo3(PO4)4 by Materials Project

Abstract

Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.09 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. Theremore » are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-32120
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; Mo3(PO4)4; Mo-O-P
OSTI Identifier:
1206121
DOI:
https://doi.org/10.17188/1206121

Citation Formats

The Materials Project. Materials Data on Mo3(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206121.
The Materials Project. Materials Data on Mo3(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1206121
The Materials Project. 2020. "Materials Data on Mo3(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1206121. https://www.osti.gov/servlets/purl/1206121. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206121,
title = {Materials Data on Mo3(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.09 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.01–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with three equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mo4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom.},
doi = {10.17188/1206121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}