DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MoPH3O7 by Materials Project

Abstract

MoPH3O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoPH3O7 sheet oriented in the (1, 0, -1) direction. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to onemore » Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-745159
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; MoPH3O7; H-Mo-O-P
OSTI Identifier:
1288414
DOI:
https://doi.org/10.17188/1288414

Citation Formats

The Materials Project. Materials Data on MoPH3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288414.
The Materials Project. Materials Data on MoPH3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288414
The Materials Project. 2020. "Materials Data on MoPH3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288414. https://www.osti.gov/servlets/purl/1288414. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1288414,
title = {Materials Data on MoPH3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {MoPH3O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoPH3O7 sheet oriented in the (1, 0, -1) direction. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1288414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}