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Title: Materials Data on PdSe2 by Materials Project

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 » (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.« less

Publication Date:
Other Number(s):
mp-1120759
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PdSe2; Pd-Se
OSTI Identifier:
1749317
DOI:
https://doi.org/10.17188/1749317

Citation Formats

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