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Title: Materials Data on Ca2Sb4Pd3 by Materials Project

Abstract

Ca2Pd3Sb4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.41 Å) and four longer (3.70 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.48 Å) Ca–Sb bond lengths. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.61 Å) and four longer (2.72 Å) Pd–Sb bond lengths. In the second Pd2+ site, Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.69 Å. In the third Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.50- atoms. All Pd–Sb bond lengths are 2.75 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four Ca2+, two equivalent Pd2+, and four equivalent Sb+2.50- atoms. Allmore » Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to four equivalent Ca2+ and five Pd2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Pd2+ atoms.« less

Publication Date:
Other Number(s):
mp-571215
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; Ca2Sb4Pd3; Ca-Pd-Sb
OSTI Identifier:
1276144
DOI:
10.17188/1276144

Citation Formats

The Materials Project. Materials Data on Ca2Sb4Pd3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276144.
The Materials Project. Materials Data on Ca2Sb4Pd3 by Materials Project. United States. doi:10.17188/1276144.
The Materials Project. 2020. "Materials Data on Ca2Sb4Pd3 by Materials Project". United States. doi:10.17188/1276144. https://www.osti.gov/servlets/purl/1276144. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1276144,
title = {Materials Data on Ca2Sb4Pd3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Pd3Sb4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.41 Å) and four longer (3.70 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.48 Å) Ca–Sb bond lengths. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.61 Å) and four longer (2.72 Å) Pd–Sb bond lengths. In the second Pd2+ site, Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.69 Å. In the third Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sb+2.50- atoms. All Pd–Sb bond lengths are 2.75 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four Ca2+, two equivalent Pd2+, and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to four equivalent Ca2+ and five Pd2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Pd2+ atoms.},
doi = {10.17188/1276144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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