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Title: Materials Data on Pr15Si10Ni7 by Materials Project

Abstract

Pr15Ni7Si10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Si atoms. Both Pr–Ni bond lengths are 2.99 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.02 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.32 Å. In the fourth Pr site, Pr is bonded to six Ni and six Si atoms to form a mixture of face and edge-sharing PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.18–3.29 Å. There are four shorter (3.20 Å) and two longer (3.21 Å) Pr–Si bond lengths. In the fifth Pr site, Pr is bonded in a 7-coordinatemore » geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.40 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Pr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.« less

Publication Date:
Other Number(s):
mp-569462
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; Pr15Si10Ni7; Ni-Pr-Si
OSTI Identifier:
1275109
DOI:
https://doi.org/10.17188/1275109

Citation Formats

The Materials Project. Materials Data on Pr15Si10Ni7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275109.
The Materials Project. Materials Data on Pr15Si10Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1275109
The Materials Project. 2020. "Materials Data on Pr15Si10Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1275109. https://www.osti.gov/servlets/purl/1275109. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275109,
title = {Materials Data on Pr15Si10Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr15Ni7Si10 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.36 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three equivalent Si atoms. Both Pr–Ni bond lengths are 2.99 Å. There are two shorter (3.09 Å) and one longer (3.12 Å) Pr–Si bond lengths. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.02 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.32 Å. In the fourth Pr site, Pr is bonded to six Ni and six Si atoms to form a mixture of face and edge-sharing PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.18–3.29 Å. There are four shorter (3.20 Å) and two longer (3.21 Å) Pr–Si bond lengths. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.37 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.40 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Pr and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.19 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.},
doi = {10.17188/1275109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}