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

Abstract

CsNb(PO4)2 crystallizes in the monoclinic C2/m 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 3.20–3.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-555286
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; CsNb(PO4)2; Cs-Nb-O-P
OSTI Identifier:
1268732
DOI:
10.17188/1268732

Citation Formats

The Materials Project. Materials Data on CsNb(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268732.
The Materials Project. Materials Data on CsNb(PO4)2 by Materials Project. United States. doi:10.17188/1268732.
The Materials Project. 2020. "Materials Data on CsNb(PO4)2 by Materials Project". United States. doi:10.17188/1268732. https://www.osti.gov/servlets/purl/1268732. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1268732,
title = {Materials Data on CsNb(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb(PO4)2 crystallizes in the monoclinic C2/m 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 3.20–3.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one P5+ atom.},
doi = {10.17188/1268732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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