U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1197674
- 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; crystal structure; Mo-N-O-P; Mo2P2NO11
- OSTI Identifier:
- 1711588
- DOI:
- https://doi.org/10.17188/1711588
Citation Formats
Materials Data on Mo2P2NO11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711588.
Materials Data on Mo2P2NO11 by Materials Project. United States. doi:https://doi.org/10.17188/1711588
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:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1711588,
title = {Materials Data on Mo2P2NO11 by 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}
}