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Title: Materials Data on Ca5(PPd)6 by Materials Project

Abstract

Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 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 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–Pmore » bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 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. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth 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 fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. 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 and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.« less

Publication Date:
Other Number(s):
mp-667294
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; Ca5(PPd)6; Ca-P-Pd
OSTI Identifier:
1281490
DOI:
10.17188/1281490

Citation Formats

The Materials Project. Materials Data on Ca5(PPd)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281490.
The Materials Project. Materials Data on Ca5(PPd)6 by Materials Project. United States. doi:10.17188/1281490.
The Materials Project. 2020. "Materials Data on Ca5(PPd)6 by Materials Project". United States. doi:10.17188/1281490. https://www.osti.gov/servlets/purl/1281490. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281490,
title = {Materials Data on Ca5(PPd)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5(PdP)6 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Pd and seven P atoms to form a mixture of edge and face-sharing CaP7Pd5 cuboctahedra. There are a spread of Ca–Pd bond distances ranging from 3.07–3.14 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.18 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 3.16–3.25 Å. There are a spread of Ca–P bond distances ranging from 3.11–3.22 Å. In the third Ca site, Ca is bonded to six Pd and six P atoms to form a mixture of edge and face-sharing CaP6Pd6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.19 Å) Ca–Pd bond lengths. There are four shorter (3.13 Å) and two longer (3.20 Å) Ca–P bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are one shorter (2.33 Å) and two longer (2.36 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. There are two shorter (2.36 Å) and one longer (2.41 Å) Pd–P bond lengths. In the fourth 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 fifth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Ca, four equivalent Pd, and four P atoms to form a mixture of distorted corner and face-sharing PdCa4P4Pd4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Ca and three Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom. The P–P bond length is 2.21 Å. 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 and three Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to six Ca, two equivalent Pd, and one P atom.},
doi = {10.17188/1281490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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