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Title: Materials Data on Mo2P2NO11 by Materials Project

Abstract

(MoOPO4)4N2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four water molecules, and one MoOPO4 framework. In the MoOPO4 framework, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ 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 45–48°. There are a spread of Mo–O bond distances ranging from 1.69–2.21 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 40–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ ismore » bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197674
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; Mo2P2NO11; Mo-N-O-P
OSTI Identifier:
1711588
DOI:
https://doi.org/10.17188/1711588

Citation Formats

The Materials Project. Materials Data on Mo2P2NO11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711588.
The Materials Project. Materials Data on Mo2P2NO11 by Materials Project. United States. doi:https://doi.org/10.17188/1711588
The Materials Project. 2020. "Materials Data on Mo2P2NO11 by Materials Project". United States. doi:https://doi.org/10.17188/1711588. https://www.osti.gov/servlets/purl/1711588. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711588,
title = {Materials Data on Mo2P2NO11 by Materials Project},
author = {The Materials Project},
abstractNote = {(MoOPO4)4N2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four water molecules, and one MoOPO4 framework. In the MoOPO4 framework, there are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the second Mo+4.50+ site, Mo+4.50+ 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 45–48°. There are a spread of Mo–O bond distances ranging from 1.69–2.21 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 40–46°. There is two shorter (1.53 Å) and two longer (1.57 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 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+4.50+ and one P5+ atom.},
doi = {10.17188/1711588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}