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Title: Materials Data on Li4Pr3Ge4 by Materials Project

Abstract

Li4Pr3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six equivalent LiPr3Ge4 tetrahedra, and faces with four equivalent LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.15 Å) and one longer (3.22 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.75 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.12 Å) and two longer (3.17 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.23 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded inmore » a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1102495
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4Pr3Ge4; Ge-Li-Pr
OSTI Identifier:
1681009
DOI:
https://doi.org/10.17188/1681009

Citation Formats

The Materials Project. Materials Data on Li4Pr3Ge4 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1681009.
The Materials Project. Materials Data on Li4Pr3Ge4 by Materials Project. United States. doi:https://doi.org/10.17188/1681009
The Materials Project. 2018. "Materials Data on Li4Pr3Ge4 by Materials Project". United States. doi:https://doi.org/10.17188/1681009. https://www.osti.gov/servlets/purl/1681009. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1681009,
title = {Materials Data on Li4Pr3Ge4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Pr3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six equivalent LiPr3Ge4 tetrahedra, and faces with four equivalent LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.15 Å) and one longer (3.22 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.75 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.12 Å) and two longer (3.17 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.23 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.},
doi = {10.17188/1681009},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}