U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsVZn(PO3)6 by Materials Project
Abstract
CsVZn(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.52 Å. V3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. Zn2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.65 Å) Zn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-743810
- 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; CsVZn(PO3)6; Cs-O-P-V-Zn
- OSTI Identifier:
- 1288089
- DOI:
- https://doi.org/10.17188/1288089
Citation Formats
The Materials Project. Materials Data on CsVZn(PO3)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288089.
The Materials Project. Materials Data on CsVZn(PO3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1288089
The Materials Project. 2020.
"Materials Data on CsVZn(PO3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1288089. https://www.osti.gov/servlets/purl/1288089. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288089,
title = {Materials Data on CsVZn(PO3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVZn(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.52 Å. V3+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. Zn2+ is bonded in a distorted bent 120 degrees geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.65 Å) Zn–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.25 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one V3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1288089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}