Materials Data on Li4Ca3(SiN3)2 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1273760· OSTI ID:1273760

Li4Ca3(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent SiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–85°. There are a spread of Li–N bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four equivalent SiN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with two equivalent SiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are four shorter (2.55 Å) and two longer (2.83 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Si–N bond distances ranging from 1.73–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three Ca2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Ca2+, and two equivalent Si4+ atoms.

• 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: 1273760
• Report Number(s): mp-567219
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Li-N-Si
Li4Ca3(SiN3)2
crystal structure