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Title: Materials Data on Hg3Pd8Se9 by Materials Project

Abstract

Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinatemore » geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.« less

Publication Date:
Other Number(s):
mp-1202782
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; Hg3Pd8Se9; Hg-Pd-Se
OSTI Identifier:
1663915
DOI:
https://doi.org/10.17188/1663915

Citation Formats

The Materials Project. Materials Data on Hg3Pd8Se9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663915.
The Materials Project. Materials Data on Hg3Pd8Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1663915
The Materials Project. 2020. "Materials Data on Hg3Pd8Se9 by Materials Project". United States. doi:https://doi.org/10.17188/1663915. https://www.osti.gov/servlets/purl/1663915. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663915,
title = {Materials Data on Hg3Pd8Se9 by Materials Project},
author = {The Materials Project},
abstractNote = {Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.},
doi = {10.17188/1663915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}