Materials Data on BaCd(ClO)4 by Materials Project

doi:10.17188/1711661

Title: Materials Data on BaCd(ClO)4 by Materials Project

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Abstract

BaCd(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two O and six Cl atoms. There are one shorter (3.36 Å) and one longer (3.40 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.05–3.78 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1182162

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; BaCd(ClO)4; Ba-Cd-Cl-O

OSTI Identifier:: 1711661

DOI:: https://doi.org/10.17188/1711661

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                    The Materials Project. Materials Data on BaCd(ClO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711661.

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                    The Materials Project. Materials Data on BaCd(ClO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711661

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                    The Materials Project. 2020.  
"Materials Data on BaCd(ClO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711661.  https://www.osti.gov/servlets/purl/1711661. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1711661,

  title        = {Materials Data on BaCd(ClO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCd(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two O and six Cl atoms. There are one shorter (3.36 Å) and one longer (3.40 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.05–3.78 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.65–2.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Cd atoms. In the third Cl site, Cl is bonded in a distorted water-like geometry to two equivalent Ba and one Cd atom. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one Cd atom.},

  doi          = {10.17188/1711661},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711661

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