Materials Data on La3Si3Cl2 by Materials Project

doi:10.17188/1204014

Title: Materials Data on La3Si3Cl2 by Materials Project

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Abstract

La3Si3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to four Si+1.33- and four Cl1- atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) La–Si bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.04 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six Si+1.33- and three equivalent Cl1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.31 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) La–Cl bond lengths. In the third La2+ site, La2+ is bonded in a 1-coordinate geometry to eight Si+1.33- and one Cl1- atom. There are a spread of La–Si bond distances ranging from 3.14–3.19 Å. The La–Cl bond length is 3.02 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to sixmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-29559

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; La3Si3Cl2; Cl-La-Si

OSTI Identifier:: 1204014

DOI:: https://doi.org/10.17188/1204014

Citation Formats


                    The Materials Project. Materials Data on La3Si3Cl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204014.

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                    The Materials Project. Materials Data on La3Si3Cl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204014

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                    The Materials Project. 2020.  
"Materials Data on La3Si3Cl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204014.  https://www.osti.gov/servlets/purl/1204014. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1204014,

  title        = {Materials Data on La3Si3Cl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Si3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to four Si+1.33- and four Cl1- atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) La–Si bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.04 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six Si+1.33- and three equivalent Cl1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.31 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) La–Cl bond lengths. In the third La2+ site, La2+ is bonded in a 1-coordinate geometry to eight Si+1.33- and one Cl1- atom. There are a spread of La–Si bond distances ranging from 3.14–3.19 Å. The La–Cl bond length is 3.02 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La2+ atoms. In the second Cl1- site, Cl1- is bonded to four La2+ atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.},

  doi          = {10.17188/1204014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204014

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