Materials Data on Ba9Sm6Cl34 by Materials Project

doi:10.17188/1273973

Title: Materials Data on Ba9Sm6Cl34 by Materials Project

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Abstract

Ba9Sm6Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-567646

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; Ba9Sm6Cl34; Ba-Cl-Sm

OSTI Identifier:: 1273973

DOI:: https://doi.org/10.17188/1273973

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                    The Materials Project. Materials Data on Ba9Sm6Cl34 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273973.

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                    The Materials Project. Materials Data on Ba9Sm6Cl34 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273973

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                    The Materials Project. 2020.  
"Materials Data on Ba9Sm6Cl34 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273973.  https://www.osti.gov/servlets/purl/1273973. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1273973,

  title        = {Materials Data on Ba9Sm6Cl34 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba9Sm6Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sm+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted edge and corner-sharing ClBa3Sm tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of edge and corner-sharing ClBa2Sm2 tetrahedra.},

  doi          = {10.17188/1273973},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1273973

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