Materials Data on LiAlSi2O7 by Materials Project

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

DOI:https://doi.org/10.17188/1751416· OSTI ID:1751416

LiAlSi2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.21 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with three AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Li atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Li 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: 1751416
• Report Number(s): mp-1190355
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Li-O-Si
LiAlSi2O7
crystal structure