Materials Data on Ba6Zn(InCl10)2 by Materials Project

doi:10.17188/1275189

Title: Materials Data on Ba6Zn(InCl10)2 by Materials Project

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Abstract

Ba6Zn(InCl10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the sixth 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 3.14–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-569635

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; Ba6Zn(InCl10)2; Ba-Cl-In-Zn

OSTI Identifier:: 1275189

DOI:: https://doi.org/10.17188/1275189

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                    The Materials Project. Materials Data on Ba6Zn(InCl10)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275189.

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                    The Materials Project. Materials Data on Ba6Zn(InCl10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275189

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                    The Materials Project. 2020.  
"Materials Data on Ba6Zn(InCl10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275189.  https://www.osti.gov/servlets/purl/1275189. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275189,

  title        = {Materials Data on Ba6Zn(InCl10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6Zn(InCl10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.39 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.15–3.50 Å. In the sixth 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 3.14–3.74 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.25–2.33 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of In–Cl bond distances ranging from 2.44–2.66 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form edge-sharing InCl6 octahedra. There are a spread of In–Cl bond distances ranging from 2.49–2.63 Å. There are twenty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with three ClBa3In tetrahedra and edges with three ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Zn2+ atom. In the thirteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with nine ClBa3In tetrahedra and edges with four ClBa4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the nineteenth Cl1- site, Cl1- is bonded to three Ba2+ and one In3+ atom to form distorted ClBa3In tetrahedra that share corners with ten ClBa4 tetrahedra and edges with three ClBa3In tetrahedra. In the twentieth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms.},

  doi          = {10.17188/1275189},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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