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Title: Materials Data on Cs2SrP2O7 by Materials Project

Abstract

Cs2SrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.52 Å) and two longer (2.58 Å) Sr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometrymore » to three equivalent Cs1+, one Sr2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14355
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; Cs2SrP2O7; Cs-O-P-Sr
OSTI Identifier:
1190629
DOI:
10.17188/1190629

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2SrP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190629.
Persson, Kristin, & Project, Materials. Materials Data on Cs2SrP2O7 by Materials Project. United States. doi:10.17188/1190629.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2SrP2O7 by Materials Project". United States. doi:10.17188/1190629. https://www.osti.gov/servlets/purl/1190629. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1190629,
title = {Materials Data on Cs2SrP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2SrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.58 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are four shorter (2.52 Å) and two longer (2.58 Å) Sr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sr2+, and one P5+ atom.},
doi = {10.17188/1190629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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