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Title: Materials Data on Li2Pr2Si3 by Materials Project

Abstract

Pr2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Si atoms to form a mixture of distorted edge, corner, and face-sharing LiPr3Si4 tetrahedra. All Li–Pr bond lengths are 3.13 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.14 Å) and two longer (3.19 Å) Pr–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.

Publication Date:
Other Number(s):
mp-1210780
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; Li2Pr2Si3; Li-Pr-Si
OSTI Identifier:
1749557
DOI:
https://doi.org/10.17188/1749557

Citation Formats

The Materials Project. Materials Data on Li2Pr2Si3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749557.
The Materials Project. Materials Data on Li2Pr2Si3 by Materials Project. United States. doi:https://doi.org/10.17188/1749557
The Materials Project. 2020. "Materials Data on Li2Pr2Si3 by Materials Project". United States. doi:https://doi.org/10.17188/1749557. https://www.osti.gov/servlets/purl/1749557. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749557,
title = {Materials Data on Li2Pr2Si3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Pr and four Si atoms to form a mixture of distorted edge, corner, and face-sharing LiPr3Si4 tetrahedra. All Li–Pr bond lengths are 3.13 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Pr–Si bond distances ranging from 3.11–3.26 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.14 Å) and two longer (3.19 Å) Pr–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Pr atoms.},
doi = {10.17188/1749557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}