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Title: Materials Data on Ca4Nb2O9 by Materials Project

Abstract

Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Nb–O bond distances ranging frommore » 1.92–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Nb–O bond distances ranging from 1.98–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share corners with two equivalent OCa3Nb tetrahedra and corners with two equivalent OCa2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-760244
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; Ca4Nb2O9; Ca-Nb-O
OSTI Identifier:
1291598
DOI:
10.17188/1291598

Citation Formats

The Materials Project. Materials Data on Ca4Nb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291598.
The Materials Project. Materials Data on Ca4Nb2O9 by Materials Project. United States. doi:10.17188/1291598.
The Materials Project. 2020. "Materials Data on Ca4Nb2O9 by Materials Project". United States. doi:10.17188/1291598. https://www.osti.gov/servlets/purl/1291598. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291598,
title = {Materials Data on Ca4Nb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Nb–O bond distances ranging from 1.92–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Nb–O bond distances ranging from 1.98–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share corners with two equivalent OCa3Nb tetrahedra and corners with two equivalent OCa2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids.},
doi = {10.17188/1291598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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