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Title: Materials Data on SrNb3NO7 by Materials Project

Abstract

SrNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.58–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.63–2.65 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2-more » atoms. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. The Nb–N bond length is 2.04 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.85–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing NSr2Nb2 tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775922
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; SrNb3NO7; N-Nb-O-Sr
OSTI Identifier:
1303786
DOI:
10.17188/1303786

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrNb3NO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303786.
Persson, Kristin, & Project, Materials. Materials Data on SrNb3NO7 by Materials Project. United States. doi:10.17188/1303786.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrNb3NO7 by Materials Project". United States. doi:10.17188/1303786. https://www.osti.gov/servlets/purl/1303786. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1303786,
title = {Materials Data on SrNb3NO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.58–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.63–2.65 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. The Nb–N bond length is 2.04 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.85–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing NSr2Nb2 tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom.},
doi = {10.17188/1303786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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