Materials Data on LaCrS3 by Materials Project

doi:10.17188/1186963

Title: Materials Data on LaCrS3 by Materials Project

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Abstract

LaCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.29 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids.

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-10328

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; LaCrS3; Cr-La-S

OSTI Identifier:: 1186963

DOI:: https://doi.org/10.17188/1186963

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                    The Materials Project. Materials Data on LaCrS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1186963.

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                    The Materials Project. Materials Data on LaCrS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1186963

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                    The Materials Project. 2017.  
"Materials Data on LaCrS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1186963.  https://www.osti.gov/servlets/purl/1186963. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1186963,

  title        = {Materials Data on LaCrS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.29 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids.},

  doi          = {10.17188/1186963},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1186963

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