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Title: Materials Data on Sr5Nb5O16 by Materials Project

Abstract

Sr5Nb5O16 crystallizes in the orthorhombic Pmn2_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 2.51–2.74 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form corner-sharingmore » NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.27 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the tenth O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent Nb+4.40+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-760083
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; Sr5Nb5O16; Nb-O-Sr
OSTI Identifier:
1291567
DOI:
https://doi.org/10.17188/1291567

Citation Formats

The Materials Project. Materials Data on Sr5Nb5O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291567.
The Materials Project. Materials Data on Sr5Nb5O16 by Materials Project. United States. doi:https://doi.org/10.17188/1291567
The Materials Project. 2020. "Materials Data on Sr5Nb5O16 by Materials Project". United States. doi:https://doi.org/10.17188/1291567. https://www.osti.gov/servlets/purl/1291567. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291567,
title = {Materials Data on Sr5Nb5O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Nb5O16 crystallizes in the orthorhombic Pmn2_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 2.51–2.74 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.27 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Nb–O bond distances ranging from 2.02–2.06 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.15 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.40+ atoms. In the tenth O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.40+ atom to form corner-sharing OSr3Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.40+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Nb+4.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.40+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent Nb+4.40+ atoms.},
doi = {10.17188/1291567},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}