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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2TiS2O by Materials Project

Li2TiS2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.60–2.95 Å. The Li–O bond length is 2.07 Å. In the second Li1+ site, Li1+ is bonded to five S2- and one O2- atom to form LiS5O octahedra that share corners with two equivalent LiS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with three equivalent LiS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–S bond distances ranging from 2.55–2.82 Å. The Li–O bond length is 2.69 Å. Ti4+ is bonded to two S2- and two equivalent O2- atoms to form TiS2O2 tetrahedra that share corners with three equivalent LiS5O octahedra, corners with two equivalent TiS2O2 tetrahedra, and edges with two equivalent LiS5O octahedra. The corner-sharing octahedra tilt angles range from 23–78°. Both Ti–S bond lengths are 2.23 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Ti4+ atom to form distorted SLi5Ti octahedra that share corners with five SLi5Ti octahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, edges with eight SLi5Ti octahedra, and edges with two equivalent OLi2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–61°. In the second S2- site, S2- is bonded to five Li1+ and one Ti4+ atom to form distorted SLi5Ti octahedra that share corners with five SLi5Ti octahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, edges with eight SLi5Ti octahedra, and edges with two equivalent OLi2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–61°. O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six SLi5Ti octahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, and edges with four SLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 15–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ti2S6O by Materials Project

Li6Ti2S6O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two equivalent LiS5 square pyramids, corners with four TiS3O tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three TiS3O tetrahedra, corners with six LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–3.15 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with four TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.44–2.99 Å. The Li–O bond length is 2.25 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share corners with three TiS3O tetrahedra, corners with three LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, an edgeedge with one TiS3O tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.45–2.95 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.43–3.14 Å. The Li–O bond length is 2.02 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one TiS3O tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five LiS4 trigonal pyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.24–2.28 Å. The Ti–O bond length is 1.90 Å. In the second Ti4+ site, Ti4+ is bonded to three S2- and one O2- atom to form TiS3O tetrahedra that share corners with two equivalent LiS5 square pyramids, a cornercorner with one TiS3O tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, corners with three LiS4 trigonal pyramids, and an edgeedge with one LiS5 square pyramid. There are a spread of Ti–S bond distances ranging from 2.22–2.26 Å. The Ti–O bond length is 1.88 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti trigonal bipyramids that share corners with two equivalent SLi4Ti square pyramids, a cornercorner with one OLi2Ti2 tetrahedra, and an edgeedge with one SLi4Ti square pyramid. In the fifth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted SLi4Ti square pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, corners with two equivalent SLi4Ti trigonal bipyramids, an edgeedge with one SLi4Ti square pyramid, and an edgeedge with one SLi4Ti trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom. O2- is bonded to two Li1+ and two Ti4+ atoms to form OLi2Ti2 tetrahedra that share corners with two equivalent SLi4Ti square pyramids and a cornercorner with one SLi4Ti trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SO)2 by Materials Project

LiO2TiS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li1+ is bonded to six equivalent O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (1.91 Å) and two longer (2.51 Å) Li–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one O2- atom. The O–O bond length is 1.37 Å. In the TiS2 sheet, Ti3+ is bonded to six equivalent S atoms to form edge-sharing TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Ti–S bond lengths. S is bonded in a distorted T-shaped geometry to three equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SO)2 by Materials Project

LiO2TiS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li1+ is bonded to six equivalent O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (1.91 Å) and two longer (2.56 Å) Li–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one O2- atom. The O–O bond length is 1.38 Å. In the TiS2 sheet, Ti3+ is bonded to six equivalent S atoms to form edge-sharing TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Ti–S bond lengths. S is bonded in a distorted T-shaped geometry to three equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiS2O by Materials Project

Li2O2(TiS2)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Li2O2 sheets oriented in the (0, 0, 1) direction and three TiS2 sheets oriented in the (0, 0, 1) direction. In each Li2O2 sheet, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.95 Å. O2- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms. In each TiS2 sheet, Ti4+ is bonded to six S+1.50- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.43 Å) Ti–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi(SO4)2 by Materials Project

LiTi(SO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with four TiO6 octahedra, corners with two SO4 tetrahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–O bond distances ranging from 1.95–2.28 Å. There are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.15 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 pentagonal pyramid and corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids and corners with six SO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three TiO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti3+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one S6+ atom.

36 MATERIALS SCIENCE↗