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Title: Materials Data on Pr5Si2Ge by Materials Project

Abstract

Pr5GeSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ge and four equivalent Si atoms to form distorted PrSi4Ge2 octahedra that share corners with six equivalent PrSi4Ge2 octahedra, corners with sixteen equivalent PrSi3Ge2 trigonal bipyramids, and faces with eight equivalent PrSi3Ge2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. Both Pr–Ge bond lengths are 3.52 Å. All Pr–Si bond lengths are 3.18 Å. In the second Pr site, Pr is bonded to two equivalent Ge and three equivalent Si atoms to form distorted PrSi3Ge2 trigonal bipyramids that share corners with four equivalent PrSi4Ge2 octahedra, corners with twelve equivalent PrSi3Ge2 trigonal bipyramids, edges with seven equivalent PrSi3Ge2 trigonal bipyramids, faces with two equivalent PrSi4Ge2 octahedra, and a faceface with one PrSi3Ge2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. Both Pr–Ge bond lengths are 3.27 Å. All Pr–Si bond lengths are 3.11 Å. Ge is bonded in a 10-coordinate geometry to ten Pr atoms. Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.57 Å.

Publication Date:
Other Number(s):
mp-1188522
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; Pr5Si2Ge; Ge-Pr-Si
OSTI Identifier:
1655919
DOI:
https://doi.org/10.17188/1655919

Citation Formats

The Materials Project. Materials Data on Pr5Si2Ge by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655919.
The Materials Project. Materials Data on Pr5Si2Ge by Materials Project. United States. doi:https://doi.org/10.17188/1655919
The Materials Project. 2019. "Materials Data on Pr5Si2Ge by Materials Project". United States. doi:https://doi.org/10.17188/1655919. https://www.osti.gov/servlets/purl/1655919. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1655919,
title = {Materials Data on Pr5Si2Ge by Materials Project},
author = {The Materials Project},
abstractNote = {Pr5GeSi2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ge and four equivalent Si atoms to form distorted PrSi4Ge2 octahedra that share corners with six equivalent PrSi4Ge2 octahedra, corners with sixteen equivalent PrSi3Ge2 trigonal bipyramids, and faces with eight equivalent PrSi3Ge2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. Both Pr–Ge bond lengths are 3.52 Å. All Pr–Si bond lengths are 3.18 Å. In the second Pr site, Pr is bonded to two equivalent Ge and three equivalent Si atoms to form distorted PrSi3Ge2 trigonal bipyramids that share corners with four equivalent PrSi4Ge2 octahedra, corners with twelve equivalent PrSi3Ge2 trigonal bipyramids, edges with seven equivalent PrSi3Ge2 trigonal bipyramids, faces with two equivalent PrSi4Ge2 octahedra, and a faceface with one PrSi3Ge2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. Both Pr–Ge bond lengths are 3.27 Å. All Pr–Si bond lengths are 3.11 Å. Ge is bonded in a 10-coordinate geometry to ten Pr atoms. Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.57 Å.},
doi = {10.17188/1655919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}