Materials Data on CuH6C2SeCl by Materials Project

doi:10.17188/1651537

Title: Materials Data on CuH6C2SeCl by Materials Project

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Abstract

CuC2H6SeCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H6SeCl sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent Se2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.39 Å) and one longer (2.50 Å) Cu–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.37 Å) Cu–Cl bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.97 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.98 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1197914

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; CuH6C2SeCl; C-Cl-Cu-H-Se

OSTI Identifier:: 1651537

DOI:: https://doi.org/10.17188/1651537

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                    The Materials Project. Materials Data on CuH6C2SeCl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651537.

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                    The Materials Project. Materials Data on CuH6C2SeCl by Materials Project.  United States.  doi:https://doi.org/10.17188/1651537

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                    The Materials Project. 2020.  
"Materials Data on CuH6C2SeCl by Materials Project".  United States.  doi:https://doi.org/10.17188/1651537.  https://www.osti.gov/servlets/purl/1651537. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1651537,

  title        = {Materials Data on CuH6C2SeCl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuC2H6SeCl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H6SeCl sheet oriented in the (1, 0, 0) direction. Cu1+ is bonded to two equivalent Se2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuSe2Cl2 tetrahedra. There are one shorter (2.39 Å) and one longer (2.50 Å) Cu–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.37 Å) Cu–Cl bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.97 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. All C–H bond lengths are 1.09 Å. The C–Se bond length is 1.98 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded to two equivalent Cu1+ and two C2- atoms to form distorted corner-sharing SeCu2C2 trigonal pyramids. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.},

  doi          = {10.17188/1651537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651537

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