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Title: Materials Data on Cs2BaP2O7 by Materials Project

Abstract

Cs2BaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.73 Å. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 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 corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–44°.more » There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ba2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1019603
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; Cs2BaP2O7; Ba-Cs-O-P
OSTI Identifier:
1350748
DOI:
10.17188/1350748

Citation Formats

The Materials Project. Materials Data on Cs2BaP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350748.
The Materials Project. Materials Data on Cs2BaP2O7 by Materials Project. United States. doi:10.17188/1350748.
The Materials Project. 2020. "Materials Data on Cs2BaP2O7 by Materials Project". United States. doi:10.17188/1350748. https://www.osti.gov/servlets/purl/1350748. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1350748,
title = {Materials Data on Cs2BaP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2BaP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.73 Å. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 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 corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one Ba2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, one Ba2+, and one P5+ atom.},
doi = {10.17188/1350748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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