U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Ti(PO4)2 by Materials Project
Abstract
Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.67–2.02 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 TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 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 two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å.more »
- Publication Date:
- Other Number(s):
- mp-14864
- 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; Cs-O-P-Ti; Cs2Ti(PO4)2; crystal structure
- OSTI Identifier:
- 1190942
- DOI:
- https://doi.org/10.17188/1190942
Citation Formats
Materials Data on Cs2Ti(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190942.
Materials Data on Cs2Ti(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190942
2020.
"Materials Data on Cs2Ti(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190942. https://www.osti.gov/servlets/purl/1190942. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1190942,
title = {Materials Data on Cs2Ti(PO4)2 by Materials Project},
abstractNote = {Cs2Ti(PO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.67–2.02 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 TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 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 two equivalent TiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Ti4+ atom.},
doi = {10.17188/1190942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}