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Title: Materials Data on Ca4(PPd)5 by Materials Project

Abstract

Ca4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of face and edge-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.15 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.16 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.17–3.23 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bondmore » lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28925
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; Ca4(PPd)5; Ca-P-Pd
OSTI Identifier:
1202994
DOI:
https://doi.org/10.17188/1202994

Citation Formats

The Materials Project. Materials Data on Ca4(PPd)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202994.
The Materials Project. Materials Data on Ca4(PPd)5 by Materials Project. United States. doi:https://doi.org/10.17188/1202994
The Materials Project. 2020. "Materials Data on Ca4(PPd)5 by Materials Project". United States. doi:https://doi.org/10.17188/1202994. https://www.osti.gov/servlets/purl/1202994. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1202994,
title = {Materials Data on Ca4(PPd)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4(PdP)5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of face and edge-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.15 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.16 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to eight Pd and six P atoms. There are a spread of Ca–Pd bond distances ranging from 3.17–3.23 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.20 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ca and three P atoms. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. All Pd–P bond lengths are 2.36 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.34 Å) and two longer (2.38 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted face and corner-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) Pd–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.23 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. In the fifth P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms.},
doi = {10.17188/1202994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}