U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsMn(PO3)6 by Materials Project
Abstract
CsMn(PO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226083
- 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; CsMn(PO3)6; Cs-Mn-O-P
- OSTI Identifier:
- 1746286
- DOI:
- https://doi.org/10.17188/1746286
Citation Formats
The Materials Project. Materials Data on CsMn(PO3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746286.
The Materials Project. Materials Data on CsMn(PO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1746286
The Materials Project. 2020.
"Materials Data on CsMn(PO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1746286. https://www.osti.gov/servlets/purl/1746286. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1746286,
title = {Materials Data on CsMn(PO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMn(PO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom.},
doi = {10.17188/1746286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}