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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 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.24 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 0–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–O bond distances ranging from 1.80–2.03 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three PO4 tetrahedra, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Nb–O bond distances ranging from 1.75–2.21 Å. There are three inequivalentmore » P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the sixth 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 seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eleventh 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 twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182696
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsNb3(PO5)3; Cs-Nb-O-P
OSTI Identifier:
1753405
DOI:
https://doi.org/10.17188/1753405

Citation Formats

The Materials Project. Materials Data on CsNb3(PO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753405.
The Materials Project. Materials Data on CsNb3(PO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1753405
The Materials Project. 2020. "Materials Data on CsNb3(PO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1753405. https://www.osti.gov/servlets/purl/1753405. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753405,
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 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.24 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 0–25°. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–O bond distances ranging from 1.80–2.03 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with three PO4 tetrahedra, and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Nb–O bond distances ranging from 1.75–2.21 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 three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the sixth 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 seventh O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the eleventh 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 twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.67+ and one P5+ atom.},
doi = {10.17188/1753405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}