U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mo(PO3)4 by Materials Project
Abstract
Mo(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.12 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-705035
- 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; Mo(PO3)4; Mo-O-P
- OSTI Identifier:
- 1285818
- DOI:
- https://doi.org/10.17188/1285818
Citation Formats
The Materials Project. Materials Data on Mo(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285818.
The Materials Project. Materials Data on Mo(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285818
The Materials Project. 2020.
"Materials Data on Mo(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285818. https://www.osti.gov/servlets/purl/1285818. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1285818,
title = {Materials Data on Mo(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 2.02–2.12 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 two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo4+ and one P5+ atom.},
doi = {10.17188/1285818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}