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Title: Materials Data on MoPO5 by Materials Project

Abstract

MoOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.76–2.21 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.76–2.21 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 25–47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms.« less

Publication Date:
Other Number(s):
mp-540138
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; MoPO5; Mo-O-P
OSTI Identifier:
1263732
DOI:
https://doi.org/10.17188/1263732

Citation Formats

The Materials Project. Materials Data on MoPO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263732.
The Materials Project. Materials Data on MoPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1263732
The Materials Project. 2020. "Materials Data on MoPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1263732. https://www.osti.gov/servlets/purl/1263732. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1263732,
title = {Materials Data on MoPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {MoOPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.76–2.21 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.76–2.21 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 four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo5+ atoms.},
doi = {10.17188/1263732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}