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Title: Materials Data on PrMgSi2 by Materials Project

Abstract

MgPrSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Si bond lengths. Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) andmore » four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. All Si–Pr bond lengths are 3.22 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths.« less

Publication Date:
Other Number(s):
mp-569384
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; PrMgSi2; Mg-Pr-Si
OSTI Identifier:
1275069
DOI:
10.17188/1275069

Citation Formats

The Materials Project. Materials Data on PrMgSi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275069.
The Materials Project. Materials Data on PrMgSi2 by Materials Project. United States. doi:10.17188/1275069.
The Materials Project. 2020. "Materials Data on PrMgSi2 by Materials Project". United States. doi:10.17188/1275069. https://www.osti.gov/servlets/purl/1275069. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275069,
title = {Materials Data on PrMgSi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgPrSi2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Si bond lengths. Pr is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.27 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.38 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. The Si–Si bond length is 2.33 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. All Si–Pr bond lengths are 3.22 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent Pr, and one Si atom. There are two shorter (2.77 Å) and two longer (2.78 Å) Si–Mg bond lengths. All Si–Pr bond lengths are 3.22 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.12 Å) and four longer (3.27 Å) Si–Pr bond lengths. There are one shorter (2.33 Å) and two longer (2.38 Å) Si–Si bond lengths.},
doi = {10.17188/1275069},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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