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Title: Materials Data on Sr3LaNb3O12 by Materials Project

Abstract

Sr3LaNb3O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.63 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.18 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.91 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There aremore » three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1218518
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; Sr3LaNb3O12; La-Nb-O-Sr
OSTI Identifier:
1716885
DOI:
https://doi.org/10.17188/1716885

Citation Formats

The Materials Project. Materials Data on Sr3LaNb3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716885.
The Materials Project. Materials Data on Sr3LaNb3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1716885
The Materials Project. 2020. "Materials Data on Sr3LaNb3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1716885. https://www.osti.gov/servlets/purl/1716885. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1716885,
title = {Materials Data on Sr3LaNb3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3LaNb3O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.63 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.18 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.91 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Nb5+ atoms.},
doi = {10.17188/1716885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}