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Title: Materials Data on Sr2(PPd)3 by Materials Project

Abstract

Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.28–3.31 Å. There are four shorter (3.22 Å) and two longer (3.32 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.30 Å. There are four shorter (3.20 Å) and four longer (3.23 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.28 Å. There are four shorter (3.21 Å) and four longer (3.22 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.28 Å. There are four shorter (3.21 Å) and two longer (3.29 Å) Sr–P bond lengths. There aremore » eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.01 Å. All Pd–P bond lengths are 2.53 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.54 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.27 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.28 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-649419
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; Sr2(PPd)3; P-Pd-Sr
OSTI Identifier:
1280889
DOI:
10.17188/1280889

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr2(PPd)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280889.
Persson, Kristin, & Project, Materials. Materials Data on Sr2(PPd)3 by Materials Project. United States. doi:10.17188/1280889.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr2(PPd)3 by Materials Project". United States. doi:10.17188/1280889. https://www.osti.gov/servlets/purl/1280889. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280889,
title = {Materials Data on Sr2(PPd)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr2(PdP)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.28–3.31 Å. There are four shorter (3.22 Å) and two longer (3.32 Å) Sr–P bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.30 Å. There are four shorter (3.20 Å) and four longer (3.23 Å) Sr–P bond lengths. In the third Sr site, Sr is bonded in a 2-coordinate geometry to six Pd and eight P atoms. There are a spread of Sr–Pd bond distances ranging from 3.16–3.28 Å. There are four shorter (3.21 Å) and four longer (3.22 Å) Sr–P bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to eight Pd and six P atoms. There are a spread of Sr–Pd bond distances ranging from 3.26–3.28 Å. There are four shorter (3.21 Å) and two longer (3.29 Å) Sr–P bond lengths. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.40 Å) and two longer (2.43 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sr and three P atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–Pd bond lengths are 3.01 Å. All Pd–P bond lengths are 2.53 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Sr and four P atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. In the seventh Pd site, Pd is bonded to four equivalent Sr, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner and face-sharing PdSr4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.55 Å. In the eighth Pd site, Pd is bonded to four equivalent Sr and four equivalent P atoms to form a mixture of distorted edge and face-sharing PdSr4P4 cuboctahedra. All Pd–P bond lengths are 2.54 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Sr and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.27 Å. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Pd, and one P atom. The P–P bond length is 2.28 Å. In the fifth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom. In the sixth P site, P is bonded in a 9-coordinate geometry to six Sr, two equivalent Pd, and one P atom.},
doi = {10.17188/1280889},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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