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Title: Materials Data on Ca(AsPd)2 by Materials Project

Abstract

CaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent As3- atoms to form CaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent CaAs8 hexagonal bipyramids. All Ca–As bond lengths are 3.32 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent CaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.49 Å.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5166
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; Ca(AsPd)2; As-Ca-Pd
OSTI Identifier:
1263119
DOI:
10.17188/1263119

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(AsPd)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263119.
Persson, Kristin, & Project, Materials. Materials Data on Ca(AsPd)2 by Materials Project. United States. doi:10.17188/1263119.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(AsPd)2 by Materials Project". United States. doi:10.17188/1263119. https://www.osti.gov/servlets/purl/1263119. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1263119,
title = {Materials Data on Ca(AsPd)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent As3- atoms to form CaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent CaAs8 hexagonal bipyramids. All Ca–As bond lengths are 3.32 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent CaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.49 Å.},
doi = {10.17188/1263119},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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