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Title: Materials Data on Mn3(P3Pd10)2 by Materials Project

Abstract

Mn3Pd20P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to sixteen Pd atoms to form distorted MnPd16 tetrahedra that share edges with six equivalent MnPd16 tetrahedra, edges with twelve equivalent PdMnP3Pd6 tetrahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with four equivalent PdMnP3Pd6 tetrahedra. There are four shorter (2.75 Å) and twelve longer (3.31 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share edges with twenty-four equivalent PdMnP3Pd6 tetrahedra and faces with eight equivalent MnPd16 tetrahedra. All Mn–Pd bond lengths are 2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Mn, six equivalent Pd, and three equivalent P atoms to form distorted PdMnP3Pd6 tetrahedra that share corners with three equivalent PdMnP3Pd6 tetrahedra, edges with three equivalent MnPd12 cuboctahedra, edges with three equivalent MnPd16 tetrahedra, edges with three equivalent PdMnP3Pd6 tetrahedra, a faceface with one MnPd16 tetrahedra, and faces with six equivalent PdMnP3Pd6 tetrahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.47 Å. In themore » second Pd site, Pd is bonded in a 3-coordinate geometry to three Mn, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to eight Pd atoms.« less

Publication Date:
Other Number(s):
mp-5979
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; Mn3(P3Pd10)2; Mn-P-Pd
OSTI Identifier:
1277212
DOI:
https://doi.org/10.17188/1277212

Citation Formats

The Materials Project. Materials Data on Mn3(P3Pd10)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277212.
The Materials Project. Materials Data on Mn3(P3Pd10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277212
The Materials Project. 2020. "Materials Data on Mn3(P3Pd10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277212. https://www.osti.gov/servlets/purl/1277212. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1277212,
title = {Materials Data on Mn3(P3Pd10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3Pd20P6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to sixteen Pd atoms to form distorted MnPd16 tetrahedra that share edges with six equivalent MnPd16 tetrahedra, edges with twelve equivalent PdMnP3Pd6 tetrahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with four equivalent PdMnP3Pd6 tetrahedra. There are four shorter (2.75 Å) and twelve longer (3.31 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded to twelve equivalent Pd atoms to form MnPd12 cuboctahedra that share edges with twenty-four equivalent PdMnP3Pd6 tetrahedra and faces with eight equivalent MnPd16 tetrahedra. All Mn–Pd bond lengths are 2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Mn, six equivalent Pd, and three equivalent P atoms to form distorted PdMnP3Pd6 tetrahedra that share corners with three equivalent PdMnP3Pd6 tetrahedra, edges with three equivalent MnPd12 cuboctahedra, edges with three equivalent MnPd16 tetrahedra, edges with three equivalent PdMnP3Pd6 tetrahedra, a faceface with one MnPd16 tetrahedra, and faces with six equivalent PdMnP3Pd6 tetrahedra. All Pd–Pd bond lengths are 2.99 Å. All Pd–P bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three Mn, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.36 Å. P is bonded in a 8-coordinate geometry to eight Pd atoms.},
doi = {10.17188/1277212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}