Materials Data on LaCrSb3 by Materials Project

doi:10.17188/1195053

Title: Materials Data on LaCrSb3 by Materials Project

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Abstract

LaCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.40 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.72–2.75 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one La3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.25 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Cr6+, and one Sb3- atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-19861

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; LaCrSb3; Cr-La-Sb

OSTI Identifier:: 1195053

DOI:: https://doi.org/10.17188/1195053

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                    The Materials Project. Materials Data on LaCrSb3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195053.

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                    The Materials Project. Materials Data on LaCrSb3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195053

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                    The Materials Project. 2020.  
"Materials Data on LaCrSb3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195053.  https://www.osti.gov/servlets/purl/1195053. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1195053,

  title        = {Materials Data on LaCrSb3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.40 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–Sb bond distances ranging from 2.72–2.75 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb3- atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one La3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.25 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Cr6+, and one Sb3- atom.},

  doi          = {10.17188/1195053},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195053

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