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Title: Materials Data on Ba10Pr5Nb4SnO30 by Materials Project

Abstract

Ba10Pr5Nb4SnO30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. There are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. Themore » corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Pr–O bond distances ranging from 2.32–2.38 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.31 Å) and four longer (2.38 Å) Pr–O bond lengths. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Pr–O bond distances ranging from 2.31–2.38 Å. 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 six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1228934
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; Ba10Pr5Nb4SnO30; Ba-Nb-O-Pr-Sn
OSTI Identifier:
1685784
DOI:
https://doi.org/10.17188/1685784

Citation Formats

The Materials Project. Materials Data on Ba10Pr5Nb4SnO30 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685784.
The Materials Project. Materials Data on Ba10Pr5Nb4SnO30 by Materials Project. United States. doi:https://doi.org/10.17188/1685784
The Materials Project. 2019. "Materials Data on Ba10Pr5Nb4SnO30 by Materials Project". United States. doi:https://doi.org/10.17188/1685784. https://www.osti.gov/servlets/purl/1685784. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1685784,
title = {Materials Data on Ba10Pr5Nb4SnO30 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba10Pr5Nb4SnO30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.40 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. There are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Pr–O bond distances ranging from 2.32–2.38 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.31 Å) and four longer (2.38 Å) Pr–O bond lengths. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one SnO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Pr–O bond distances ranging from 2.31–2.38 Å. 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 six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.20+, and one Nb5+ atom.},
doi = {10.17188/1685784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}