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Title: Materials Data on Pd(Se4Cl)2 by Materials Project

Abstract

Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometrymore » to one Pd4+ and five Se+0.25- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-567437
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; Pd(Se4Cl)2; Cl-Pd-Se
OSTI Identifier:
1273874
DOI:
https://doi.org/10.17188/1273874

Citation Formats

The Materials Project. Materials Data on Pd(Se4Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273874.
The Materials Project. Materials Data on Pd(Se4Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1273874
The Materials Project. 2020. "Materials Data on Pd(Se4Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1273874. https://www.osti.gov/servlets/purl/1273874. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1273874,
title = {Materials Data on Pd(Se4Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd(Se4Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to two equivalent Se+0.25- and two equivalent Cl1- atoms. Both Pd–Se bond lengths are 2.45 Å. Both Pd–Cl bond lengths are 2.33 Å. There are four inequivalent Se+0.25- sites. In the first Se+0.25- site, Se+0.25- is bonded in a 1-coordinate geometry to one Pd4+, two Se+0.25-, and one Cl1- atom. There are one shorter (2.40 Å) and one longer (2.46 Å) Se–Se bond lengths. The Se–Cl bond length is 3.26 Å. In the second Se+0.25- site, Se+0.25- is bonded in a distorted rectangular see-saw-like geometry to two Se+0.25- and two equivalent Cl1- atoms. The Se–Se bond length is 2.38 Å. There are one shorter (3.18 Å) and one longer (3.39 Å) Se–Cl bond lengths. In the third Se+0.25- site, Se+0.25- is bonded in a distorted water-like geometry to two Se+0.25- atoms. The Se–Se bond length is 2.33 Å. In the fourth Se+0.25- site, Se+0.25- is bonded in a 4-coordinate geometry to two Se+0.25- and two equivalent Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.96 Å) Se–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Pd4+ and five Se+0.25- atoms.},
doi = {10.17188/1273874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}