Materials Data on Li2Ca2Si2O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350826· OSTI ID:1350826

Li2Ca2Si2O7 is Hausmannite-derived structured and crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–78°. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Ca2+, and one Si4+ atom to form distorted corner-sharing OLiCa2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one Si4+ atom.

• 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: 1350826
• Report Number(s): mp-1020009
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Li-O-Si
Li2Ca2Si2O7
crystal structure