Materials Data on La3Si3Cl2 by Materials Project
La3Si3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 8-coordinate geometry to four Si+1.33- and four Cl1- atoms. There are two shorter (3.08 Å) and two longer (3.13 Å) La–Si bond lengths. There are a spread of La–Cl bond distances ranging from 2.89–3.04 Å. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six Si+1.33- and three equivalent Cl1- atoms. There are a spread of La–Si bond distances ranging from 3.10–3.31 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) La–Cl bond lengths. In the third La2+ site, La2+ is bonded in a 1-coordinate geometry to eight Si+1.33- and one Cl1- atom. There are a spread of La–Si bond distances ranging from 3.14–3.19 Å. The La–Cl bond length is 3.02 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.42 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six La2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La2+ atoms. In the second Cl1- site, Cl1- is bonded to four La2+ atoms to form a mixture of distorted edge and corner-sharing ClLa4 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1204014
- Report Number(s):
- mp-29559
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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