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Title: Materials Data on Sr4Nb2O9 by Materials Project

Abstract

Sr4Nb2O9 is Orthorhombic Perovskite-like structured and 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Sr–O bond distances ranging from 2.42–2.52 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 a spread of Sr–O bond distances ranging from 2.47–2.54 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent SrO6more » octahedra, corners with three equivalent NbO6 octahedra, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Sr–O bond distances ranging from 2.49–2.69 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, 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 1.91–2.22 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, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 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 in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the sixth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. 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 3-coordinate geometry to two Sr2+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1187317
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; Sr4Nb2O9; Nb-O-Sr
OSTI Identifier:
1754009
DOI:
https://doi.org/10.17188/1754009

Citation Formats

The Materials Project. Materials Data on Sr4Nb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1754009.
The Materials Project. Materials Data on Sr4Nb2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1754009
The Materials Project. 2020. "Materials Data on Sr4Nb2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1754009. https://www.osti.gov/servlets/purl/1754009. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1754009,
title = {Materials Data on Sr4Nb2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Nb2O9 is Orthorhombic Perovskite-like structured and 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.12 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Sr–O bond distances ranging from 2.42–2.52 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 a spread of Sr–O bond distances ranging from 2.47–2.54 Å. In the fifth 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, and edges with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–70°. There are a spread of Sr–O bond distances ranging from 2.49–2.69 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, 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 1.91–2.22 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, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 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 in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the sixth O2- site, O2- is bonded to three Sr2+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OSr3Nb2 square pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. 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 3-coordinate geometry to two Sr2+ and one Nb5+ atom.},
doi = {10.17188/1754009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}