Materials Data on PdSe2 by Materials Project

doi:10.17188/1749317

Title: Materials Data on PdSe2 by Materials Project

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Abstract

PdSe2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PdSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Pd–Se bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the third Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Pd–Se bond lengths. In the fourth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the fifth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.46 Å. In the sixth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shortermore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1120759

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; PdSe2; Pd-Se

OSTI Identifier:: 1749317

DOI:: https://doi.org/10.17188/1749317

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                    The Materials Project. Materials Data on PdSe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749317.

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                    The Materials Project. Materials Data on PdSe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749317

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                    The Materials Project. 2020.  
"Materials Data on PdSe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749317.  https://www.osti.gov/servlets/purl/1749317. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1749317,

  title        = {Materials Data on PdSe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PdSe2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PdSe2 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are one shorter (2.45 Å) and three longer (2.46 Å) Pd–Se bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the third Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Pd–Se bond lengths. In the fourth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. In the fifth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.46 Å. In the sixth Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Pd–Se bond lengths. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Pd4+ and one Se2- atom.},

  doi          = {10.17188/1749317},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749317

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