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Title: Materials Data on Sr3Nb4O13 by Materials Project

Abstract

Sr3Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr3Nb4O13 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.82 Å) Sr–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.73 Å) and four longer (2.08 Å) Nb–O bond length. Theremore » are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-756435
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; Sr3Nb4O13; Nb-O-Sr
OSTI Identifier:
1290510
DOI:
10.17188/1290510

Citation Formats

The Materials Project. Materials Data on Sr3Nb4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290510.
The Materials Project. Materials Data on Sr3Nb4O13 by Materials Project. United States. doi:10.17188/1290510.
The Materials Project. 2020. "Materials Data on Sr3Nb4O13 by Materials Project". United States. doi:10.17188/1290510. https://www.osti.gov/servlets/purl/1290510. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290510,
title = {Materials Data on Sr3Nb4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Nb4O13 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Sr3Nb4O13 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.92 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.82 Å) Sr–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.73 Å) and four longer (2.08 Å) Nb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb2 tetrahedra.},
doi = {10.17188/1290510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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