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Title: Materials Data on LiLaNdSbO6 by Materials Project

Abstract

LiNdLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.91 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are four shorter (2.01 Å) and twomore » longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra.« less

Publication Date:
Other Number(s):
mp-776091
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; LiLaNdSbO6; La-Li-Nd-O-Sb
OSTI Identifier:
1304125
DOI:
https://doi.org/10.17188/1304125

Citation Formats

The Materials Project. Materials Data on LiLaNdSbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304125.
The Materials Project. Materials Data on LiLaNdSbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1304125
The Materials Project. 2020. "Materials Data on LiLaNdSbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1304125. https://www.osti.gov/servlets/purl/1304125. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304125,
title = {Materials Data on LiLaNdSbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiNdLaSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.91 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Nd3+, two equivalent La3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Nd3+, one La3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nd3+, one La3+, and one Sb5+ atom to form distorted corner-sharing OLiLaNdSb tetrahedra.},
doi = {10.17188/1304125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}