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Title: Materials Data on Ca3Nb4(O6F)2 by Materials Project

Abstract

Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554801
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; Ca3Nb4(O6F)2; Ca-F-Nb-O
OSTI Identifier:
1268118
DOI:
10.17188/1268118

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca3Nb4(O6F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268118.
Persson, Kristin, & Project, Materials. Materials Data on Ca3Nb4(O6F)2 by Materials Project. United States. doi:10.17188/1268118.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca3Nb4(O6F)2 by Materials Project". United States. doi:10.17188/1268118. https://www.osti.gov/servlets/purl/1268118. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268118,
title = {Materials Data on Ca3Nb4(O6F)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca3Nb4(O6F)2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.77 Å. Both Ca–F bond lengths are 2.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Nb–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Nb5+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1268118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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