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Title: Materials Data on Ba6Na2Nb2V2O17 by Materials Project

Abstract

Na2Ba6Nb2V2O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging frommore » 2.85–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.93 Å) and three longer (2.16 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.« less

Authors:
Publication Date:
Other Number(s):
mp-1228103
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; Ba6Na2Nb2V2O17; Ba-Na-Nb-O-V
OSTI Identifier:
1740852
DOI:
https://doi.org/10.17188/1740852

Citation Formats

The Materials Project. Materials Data on Ba6Na2Nb2V2O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740852.
The Materials Project. Materials Data on Ba6Na2Nb2V2O17 by Materials Project. United States. doi:https://doi.org/10.17188/1740852
The Materials Project. 2020. "Materials Data on Ba6Na2Nb2V2O17 by Materials Project". United States. doi:https://doi.org/10.17188/1740852. https://www.osti.gov/servlets/purl/1740852. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1740852,
title = {Materials Data on Ba6Na2Nb2V2O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ba6Nb2V2O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent VO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.98–3.00 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.93 Å) and three longer (2.16 Å) Nb–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There is one shorter (1.73 Å) and three longer (1.75 Å) V–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ba2+, and one V5+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to four Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1740852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}