Materials Data on Li2Nd2Si3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276095· OSTI ID:1276095

Nd2Li2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Nd and four Si atoms to form a mixture of distorted edge, face, and corner-sharing LiNd3Si4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.12 Å) Li–Nd bond lengths. There are a spread of Li–Si bond distances ranging from 2.59–2.72 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six Si atoms. There are four shorter (3.12 Å) and two longer (3.16 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.11–3.23 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six equivalent Li and three Nd atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276095
• Report Number(s): mp-571109
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Nd-Si
Li2Nd2Si3
crystal structure