Materials Data on La2Si2PbSe8 by Materials Project

doi:10.17188/1722205

Title: Materials Data on La2Si2PbSe8 by Materials Project

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Abstract

La2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.34 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.31 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1223272

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; La2Si2PbSe8; La-Pb-Se-Si

OSTI Identifier:: 1722205

DOI:: https://doi.org/10.17188/1722205

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                    The Materials Project. Materials Data on La2Si2PbSe8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722205.

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                    The Materials Project. Materials Data on La2Si2PbSe8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722205

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                    The Materials Project. 2020.  
"Materials Data on La2Si2PbSe8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722205.  https://www.osti.gov/servlets/purl/1722205. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1722205,

  title        = {Materials Data on La2Si2PbSe8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.34 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.31 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Pb2+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two La3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent La3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Pb2+, and one Si4+ atom.},

  doi          = {10.17188/1722205},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1722205

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