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Title: Materials Data on Mo2P3O11 by Materials Project

Abstract

Mo2P3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.27 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spreadmore » of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 26–32°. There is two shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the fourth 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 21–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-32108
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; Mo2P3O11; Mo-O-P
OSTI Identifier:
1206112
DOI:
https://doi.org/10.17188/1206112

Citation Formats

The Materials Project. Materials Data on Mo2P3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206112.
The Materials Project. Materials Data on Mo2P3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1206112
The Materials Project. 2020. "Materials Data on Mo2P3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1206112. https://www.osti.gov/servlets/purl/1206112. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1206112,
title = {Materials Data on Mo2P3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2P3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.27 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. There are four 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 and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third 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 26–32°. There is two shorter (1.51 Å) and two longer (1.57 Å) P–O bond length. In the fourth 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 21–33°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+3.50+ and one P5+ atom.},
doi = {10.17188/1206112},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}