Materials Data on LiAlSi2HO7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1672412· OSTI ID:1672412

LiAlSi2HO7 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 1.97–2.04 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 2.00–2.21 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 1.73–1.78 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 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 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 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. 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 one Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 two Si atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one H 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: 1672412
• Report Number(s): mp-1191292
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-Li-O-Si
LiAlSi2HO7
crystal structure