U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2CdP2O7 by Materials Project
Abstract
Cs2CdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.27 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å.more »
- Publication Date:
- Other Number(s):
- mp-1195999
- 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; Cd-Cs-O-P; Cs2CdP2O7; crystal structure
- OSTI Identifier:
- 1744890
- DOI:
- https://doi.org/10.17188/1744890
Citation Formats
Materials Data on Cs2CdP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744890.
Materials Data on Cs2CdP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1744890
2020.
"Materials Data on Cs2CdP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1744890. https://www.osti.gov/servlets/purl/1744890. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1744890,
title = {Materials Data on Cs2CdP2O7 by Materials Project},
abstractNote = {Cs2CdP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.20–2.27 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Cd2+, and one P5+ atom.},
doi = {10.17188/1744890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}