U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-32113
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mo-O-P; Mo2P3O13; crystal structure
- OSTI Identifier:
- 1206116
- DOI:
- https://doi.org/10.17188/1206116
Citation Formats
Materials Data on Mo2P3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206116.
Materials Data on Mo2P3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1206116
2020.
"Materials Data on Mo2P3O13 by Materials Project". United States. doi:https://doi.org/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},
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}
}