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Title: Materials Data on Mo2P3O13 by Materials Project

Abstract

Mo2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. 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 28–36°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atomsmore » to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-32113
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; Mo2P3O13; Mo-O-P
OSTI Identifier:
1206116
DOI:
10.17188/1206116

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mo2P3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206116.
Persson, Kristin, & Project, Materials. Materials Data on Mo2P3O13 by Materials Project. United States. doi:10.17188/1206116.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mo2P3O13 by Materials Project". United States. doi:10.17188/1206116. https://www.osti.gov/servlets/purl/1206116. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206116,
title = {Materials Data on Mo2P3O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mo2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.11 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. 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 28–36°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+5.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.50+ and one P5+ atom.},
doi = {10.17188/1206116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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