Materials Data on Ca(AsPd)2 by Materials Project

doi:10.17188/1263119

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

Dataset
Other Related Research

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:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-5166

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; Ca(AsPd)2; As-Ca-Pd

OSTI Identifier:: 1263119

DOI:: https://doi.org/10.17188/1263119

Citation Formats


                    The Materials Project. Materials Data on Ca(AsPd)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263119.

Copy to clipboard


                    The Materials Project. Materials Data on Ca(AsPd)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263119

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ca(AsPd)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263119.  https://www.osti.gov/servlets/purl/1263119. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1263119,

  title        = {Materials Data on Ca(AsPd)2 by Materials Project},

  author       = {The Materials Project},

  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}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1263119

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Sr(AsPd)2 by Materials Project

Dataset The Materials Project

SrPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent As3- atoms to form SrAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent SrAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent SrAs8 hexagonal bipyramids. All Sr–As bond lengths are 3.39 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent SrAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent SrAs8 hexagonal bipyramids, and edges with four equivalentmore »« less
Materials Data on Nd(AsPd)2 by Materials Project

Dataset The Materials Project

Nd(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Nd–As bond lengths are 3.29 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.52 Å.
Materials Data on Ce(AsPd)2 by Materials Project

Dataset The Materials Project

Ce(PdAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent As atoms. All Ce–Pd bond lengths are 3.43 Å. All Ce–As bond lengths are 3.24 Å. Pd is bonded to four equivalent Ce, four equivalent Pd, and four equivalent As atoms to form a mixture of distorted corner, edge, and face-sharing PdCe4As4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–As bond lengths are 2.56 Å. As is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Pd, and one Asmore »« less
Materials Data on Eu(AsPd)2 by Materials Project

Dataset The Materials Project

EuPd2As2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded to eight As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. There are a spread of Eu–As bond distances ranging from 3.33–3.49 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra,more »« less
Materials Data on Ba(AsPd)2 by Materials Project

Dataset The Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.

Similar Records