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Title: Materials Data on CsNb3(PO5)3 by Materials Project

Abstract

CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.71 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Nb–O bond distances ranging from 1.91–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+more » is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1213520
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; CsNb3(PO5)3; Cs-Nb-O-P
OSTI Identifier:
1726945
DOI:
https://doi.org/10.17188/1726945

Citation Formats

The Materials Project. Materials Data on CsNb3(PO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726945.
The Materials Project. Materials Data on CsNb3(PO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726945
The Materials Project. 2020. "Materials Data on CsNb3(PO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726945. https://www.osti.gov/servlets/purl/1726945. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1726945,
title = {Materials Data on CsNb3(PO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb3P3O15 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.71 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.90–2.09 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Nb–O bond distances ranging from 1.91–2.08 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Nb+4.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Nb+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb+4.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms.},
doi = {10.17188/1726945},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}