Materials Data on LiLaNdSbO6 by Materials Project

doi:10.17188/1304125

Title: Materials Data on LiLaNdSbO6 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-776091

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; 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.

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                    The Materials Project. Materials Data on LiLaNdSbO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304125

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1304125

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