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Title: Materials Data on Li8Sm7Ge10 by Materials Project

Abstract

Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and twomore » longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1191493
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; Li8Sm7Ge10; Ge-Li-Sm
OSTI Identifier:
1731860
DOI:
https://doi.org/10.17188/1731860

Citation Formats

The Materials Project. Materials Data on Li8Sm7Ge10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731860.
The Materials Project. Materials Data on Li8Sm7Ge10 by Materials Project. United States. doi:https://doi.org/10.17188/1731860
The Materials Project. 2020. "Materials Data on Li8Sm7Ge10 by Materials Project". United States. doi:https://doi.org/10.17188/1731860. https://www.osti.gov/servlets/purl/1731860. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1731860,
title = {Materials Data on Li8Sm7Ge10 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.},
doi = {10.17188/1731860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}