Materials Data on Ba4Sm3Cl16 by Materials Project

doi:10.17188/1664052

Title: Materials Data on Ba4Sm3Cl16 by Materials Project

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Abstract

Ba4Sm3Cl16 crystallizes in the trigonal R-3 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 3.10–3.65 Å. In the second 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 3.15–3.56 Å. 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 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196927

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; Ba4Sm3Cl16; Ba-Cl-Sm

OSTI Identifier:: 1664052

DOI:: https://doi.org/10.17188/1664052

Citation Formats


                    The Materials Project. Materials Data on Ba4Sm3Cl16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1664052.

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                    The Materials Project. Materials Data on Ba4Sm3Cl16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1664052

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                    The Materials Project. 2020.  
"Materials Data on Ba4Sm3Cl16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1664052.  https://www.osti.gov/servlets/purl/1664052. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1664052,

  title        = {Materials Data on Ba4Sm3Cl16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Sm3Cl16 crystallizes in the trigonal R-3 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 3.10–3.65 Å. In the second 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 3.15–3.56 Å. 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 2.80–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Sm+2.67+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of distorted corner and edge-sharing ClBa3Sm tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of corner and edge-sharing ClBa2Sm2 tetrahedra.},

  doi          = {10.17188/1664052},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1664052

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