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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.12 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.10 Å) Ti–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.66 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There is two shorter (1.89 Å) and two longer (2.07 Å) Li–O bond length. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.14 Å) Ti–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two TiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two TiO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ti–O bond distances ranging from 2.02–2.17 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Ti–O bond distances ranging from 2.03–2.17 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 corners with two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti3+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is two shorter (1.65 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiSiO4 by Materials Project

LiTiSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.16 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.19 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.20 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six TiO6 octahedra, corners with two LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Si tetrahedra.

36 MATERIALS SCIENCE↗