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Title: Materials Data on Cs2Ti(PO4)2 by Materials Project

Abstract

Cs2Ti(PO4)2 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 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2-more » 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 distorted bent 120 degrees geometry to two Cs1+ and two equivalent P5+ atoms.« less

Publication Date:
Other Number(s):
mp-572361
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2Ti(PO4)2; Cs-O-P-Ti
OSTI Identifier:
1276399
DOI:
10.17188/1276399

Citation Formats

The Materials Project. Materials Data on Cs2Ti(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276399.
The Materials Project. Materials Data on Cs2Ti(PO4)2 by Materials Project. United States. doi:10.17188/1276399.
The Materials Project. 2020. "Materials Data on Cs2Ti(PO4)2 by Materials Project". United States. doi:10.17188/1276399. https://www.osti.gov/servlets/purl/1276399. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276399,
title = {Materials Data on Cs2Ti(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Ti(PO4)2 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 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.77 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 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 distorted bent 120 degrees geometry to two Cs1+ and two equivalent P5+ atoms.},
doi = {10.17188/1276399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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