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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiTi(Si2O5)2 by Materials Project

LiTi(Si2O5)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.04 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form distorted TiO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.96 Å) Ti–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one TiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(Si2O5)2 by Materials Project

LiTi(Si2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent TiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Li–O bond length. Ti3+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. All Ti–O bond lengths are 1.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one TiO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗