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Title: Materials Data on La7SmTi3V5O24 by Materials Project

Abstract

SmLa7Ti3V5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedramore » that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.01 Å) and four longer (2.02 Å) V–O bond lengths. In the fourth V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1076581
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; La7SmTi3V5O24; La-O-Sm-Ti-V
OSTI Identifier:
1475698
DOI:
https://doi.org/10.17188/1475698

Citation Formats

The Materials Project. Materials Data on La7SmTi3V5O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475698.
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The Materials Project. Materials Data on La7SmTi3V5O24 by Materials Project. United States. doi:https://doi.org/10.17188/1475698
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The Materials Project. 2020. "Materials Data on La7SmTi3V5O24 by Materials Project". United States. doi:https://doi.org/10.17188/1475698. https://www.osti.gov/servlets/purl/1475698. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1475698,
title = {Materials Data on La7SmTi3V5O24 by Materials Project},
author = {The Materials Project},
abstractNote = {SmLa7Ti3V5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.71–2.83 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.85 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.83 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three TiO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. In the second V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. In the third V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent TiO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.01 Å) and four longer (2.02 Å) V–O bond lengths. In the fourth V+2.40+ site, V+2.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Ti4+, and one V+2.40+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Ti4+, and one V+2.40+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+2.40+ atoms.},
doi = {10.17188/1475698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1475698
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