Materials Data on CaTlCl5O7 by Materials Project

doi:10.17188/1688168

Title: Materials Data on CaTlCl5O7 by Materials Project

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Abstract

CaTlO7Cl5 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaTlO7Cl5 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.80 Å. Tl is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.18 Å) and two longer (2.32 Å) Tl–O bond lengths. Both Tl–Cl bond lengths are 3.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1181953

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; CaTlCl5O7; Ca-Cl-O-Tl

OSTI Identifier:: 1688168

DOI:: https://doi.org/10.17188/1688168

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                    The Materials Project. Materials Data on CaTlCl5O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688168.

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                    The Materials Project. Materials Data on CaTlCl5O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688168

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                    The Materials Project. 2020.  
"Materials Data on CaTlCl5O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688168.  https://www.osti.gov/servlets/purl/1688168. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1688168,

  title        = {Materials Data on CaTlCl5O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTlO7Cl5 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaTlO7Cl5 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.80 Å. Tl is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.18 Å) and two longer (2.32 Å) Tl–O bond lengths. Both Tl–Cl bond lengths are 3.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Tl, and one Cl atom. The O–Cl bond length is 1.67 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.},

  doi          = {10.17188/1688168},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1688168

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