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DOE OSTI2020

Materials Data on LiY2Ti2S2O5 by Materials Project

LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are four shorter (2.90 Å) and one longer (2.91 Å) Y–S bond lengths. There are two shorter (2.42 Å) and two longer (2.51 Å) Y–O bond lengths. Ti+3.50+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.67 Å. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiY4Ti4(S2O5)2 by Materials Project

LiY4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.93 Å. There are a spread of Y–O bond distances ranging from 2.42–2.50 Å. Ti+3.75+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.75+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Y14Ti14(S2O5)7 by Materials Project

Li11Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fourth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.98 Å. There are a spread of Y–O bond distances ranging from 2.39–2.52 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are one shorter (2.90 Å) and four longer (2.95 Å) Y–S bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Y–O bond lengths. In the fifth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the sixth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the seventh Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.86–2.99 Å. There are a spread of Y–O bond distances ranging from 2.40–2.53 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.49 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the second Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the third Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fifth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the sixth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. The Ti–S bond length is 2.60 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the second S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the third S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fourth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fifth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the sixth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the seventh S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. There are eighteen inequivalent O sites. In the first O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the second O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the third O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the fourth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the fifth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with three OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi4Ti2 octahedra, and edges with four OLiY2Ti2 trigonal bipyramids. In the sixth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventh O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the eighth O site, O is bonded to four Li and two Ti atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi4Ti2 octahedra, corners with two OLi3Ti2 square pyramids, and edges with eight OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the tenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the eleventh O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the thirteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fourteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fifteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the sixteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Y–S bond lengths. There are one shorter (2.43 Å) and three longer (2.44 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.90 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.96 Å. There are a spread of Y–O bond distances ranging from 2.42–2.52 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y14Ti14(S2O5)7 by Materials Project

Li2Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.13 Å) Li–O bond lengths. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.91 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.94 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.43–2.46 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.92 Å. There are a spread of Y–O bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.00 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.86 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the sixth Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. In the seventh Ti+3.86+ site, Ti+3.86+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.87 Å. There are a spread of Ti–O bond distances ranging from 1.82–1.98 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.86+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.86+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.86+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ti+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Y4Ti4(S2O5)2 by Materials Project

Li3Y4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.88–2.97 Å. There are a spread of Y–O bond distances ranging from 2.43–2.49 Å. Ti+3.25+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. The Ti–S bond length is 2.55 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.25+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share a cornercorner with one OLiY2Ti2 trigonal bipyramid, edges with two equivalent OLi3Ti2 square pyramids, and edges with four OLiY2Ti2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Ti+3.25+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi3Ti2 square pyramids and edges with six OLiY2Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. The O–Li bond length is 2.08 Å.

36 MATERIALS SCIENCE↗