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Title: Materials Data on Sr4Nb2O9 by Materials Project

Abstract

Sr4Nb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–O bond distances ranging from 2.47–2.65 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalentmore » NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.49 Å) and four longer (2.50 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. All Sr–O bond lengths are 2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28940
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; Sr4Nb2O9; Nb-O-Sr
OSTI Identifier:
1203008
DOI:
https://doi.org/10.17188/1203008

Citation Formats

The Materials Project. Materials Data on Sr4Nb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203008.
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The Materials Project. Materials Data on Sr4Nb2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1203008
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The Materials Project. 2020. "Materials Data on Sr4Nb2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1203008. https://www.osti.gov/servlets/purl/1203008. Pub date:Thu Jul 23 00:00:00 EDT 2020
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@article{osti_1203008,
title = {Materials Data on Sr4Nb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Nb2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–O bond distances ranging from 2.47–2.65 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent NbO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Sr–O bond distances ranging from 2.48–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.49 Å) and four longer (2.50 Å) Sr–O bond lengths. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent SrO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. All Sr–O bond lengths are 2.52 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, edges with three equivalent SrO6 pentagonal pyramids, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.91–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr3Nb2 square pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom.},
doi = {10.17188/1203008},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1203008
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