Materials Data on CsTmSeCl2O3 by Materials Project

doi:10.17188/1269336

Title: Materials Data on CsTmSeCl2O3 by Materials Project

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Abstract

CsTmSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.25 Å. There are a spread of Cs–Cl bond distances ranging from 3.40–3.92 Å. Tm3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Tm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to threemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-556414

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; CsTmSeCl2O3; Cl-Cs-O-Se-Tm

OSTI Identifier:: 1269336

DOI:: https://doi.org/10.17188/1269336

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                    The Materials Project. Materials Data on CsTmSeCl2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269336.

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                    The Materials Project. Materials Data on CsTmSeCl2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269336

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                    The Materials Project. 2020.  
"Materials Data on CsTmSeCl2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269336.  https://www.osti.gov/servlets/purl/1269336. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269336,

  title        = {Materials Data on CsTmSeCl2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTmSeO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one O2- and six Cl1- atoms. The Cs–O bond length is 3.25 Å. There are a spread of Cs–Cl bond distances ranging from 3.40–3.92 Å. Tm3+ is bonded to five O2- and two Cl1- atoms to form edge-sharing TmCl2O5 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.27–2.40 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Tm–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Tm3+ atom.},

  doi          = {10.17188/1269336},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269336

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