Materials Data on LiCd2HSe2O7 by Materials Project

doi:10.17188/1285260

Title: Materials Data on LiCd2HSe2O7 by Materials Project

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Abstract

LiCd2HSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-697926

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; LiCd2HSe2O7; Cd-H-Li-O-Se

OSTI Identifier:: 1285260

DOI:: https://doi.org/10.17188/1285260

Citation Formats


                    The Materials Project. Materials Data on LiCd2HSe2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285260.

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                    The Materials Project. Materials Data on LiCd2HSe2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285260

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                    The Materials Project. 2020.  
"Materials Data on LiCd2HSe2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285260.  https://www.osti.gov/servlets/purl/1285260. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285260,

  title        = {Materials Data on LiCd2HSe2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiCd2HSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom.},

  doi          = {10.17188/1285260},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285260

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