Materials Data on CeAg(PSe3)2 by Materials Project

doi:10.17188/1752946

Title: Materials Data on CeAg(PSe3)2 by Materials Project

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Abstract

CeAg(PSe3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.43 Å. Ag1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.82–3.56 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Ag1+, and one P4+ atom. In the fourth Se2- site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1226935

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; CeAg(PSe3)2; Ag-Ce-P-Se

OSTI Identifier:: 1752946

DOI:: https://doi.org/10.17188/1752946

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                    The Materials Project. Materials Data on CeAg(PSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752946.

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                    The Materials Project. Materials Data on CeAg(PSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752946

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                    The Materials Project. 2020.  
"Materials Data on CeAg(PSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752946.  https://www.osti.gov/servlets/purl/1752946. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1752946,

  title        = {Materials Data on CeAg(PSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeAg(PSe3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.43 Å. Ag1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.82–3.56 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Ag1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce3+, one Ag1+, and one P4+ atom.},

  doi          = {10.17188/1752946},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1752946

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