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DOE OSTI2020

Materials Data on Ti4O7 by Materials Project

Ti4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.19 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with five TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.06 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.54 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.93–2.21 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Fe5O18 by Materials Project

Li4Ti4Fe5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Li–O bond distances ranging from 2.12–2.45 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.51 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–79°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.47 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.47 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–75°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.59 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the tenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the fourth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded to two Li, one Ti, and two equivalent Fe atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with two equivalent OLi2Fe3 square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2Fe3 square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the sixteenth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with five OLi2TiFe2 trigonal bipyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti7O14 by Materials Project

Li3Ti7O14 is Spinel-like structured and crystallizes in the monoclinic C2/c 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 LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. There are eight inequivalent Ti+3.57+ sites. In the first Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the third Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. In the fourth Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fifth Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the sixth Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ti–O bond lengths. In the seventh Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. In the eighth Ti+3.57+ site, Ti+3.57+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.57+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.57+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.57+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7O13 by Materials Project

Ti7O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.19 Å. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.71+ atoms. In the third O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.71+ atoms. In the eleventh O2- site, O2- is bonded to four Ti+3.71+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.71+ atoms. In the thirteenth O2- site, O2- is bonded to four Ti+3.71+ atoms to form distorted edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ti15O32 by Materials Project

Li8Ti15O32 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Li–O bond lengths are 2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.00 Å) and three longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Li–O bond lengths are 2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (1.99 Å) and one longer (2.03 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.02 Å) and three longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. There are seven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.98 Å) and three longer (2.04 Å) Ti–O bond lengths. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.03 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Ti–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti+3.73+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.73+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted edge-sharing OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.73+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.73+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti11O24 by Materials Project

Li7Ti11O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.05 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.10 Å. There are seven inequivalent Ti+3.73+ sites. In the first Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the second Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the third Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the fourth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the fifth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the sixth Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the seventh Ti+3.73+ site, Ti+3.73+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ti+3.73+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, and edges with two OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+ and two Ti+3.73+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, and edges with two OLi2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with four OLiTi3 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.73+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.73+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti+3.73+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLiTi3 tetrahedra, corners with two OLiTi3 trigonal pyramids, edges with two OLi2Ti3 square pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two OLiTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.73+ atoms to form OLi3Ti2 square pyramids that share corners with two equivalent OLi2Ti2 trigonal pyramids, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLi2Ti2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.73+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.73+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.73+ atoms to form OLiTi3 trigonal pyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with four OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Si31Ni40 by Materials Project

Ti13Ni40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to one Ti, six equivalent Ni, and six equivalent Si atoms. The Ti–Ti bond length is 2.70 Å. All Ti–Ni bond lengths are 2.75 Å. All Ti–Si bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to one Ti, nine Ni, and seven Si atoms. The Ti–Ti bond length is 3.07 Å. There are a spread of Ti–Ni bond distances ranging from 2.72–2.99 Å. There are a spread of Ti–Si bond distances ranging from 2.65–3.12 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to ten Ni and seven Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.93 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.97 Å. In the fourth Ti site, Ti is bonded in a 7-coordinate geometry to nine Ni and six Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.82 Å. There are two shorter (2.70 Å) and four longer (2.76 Å) Ti–Si bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti, two equivalent Ni, and six Si atoms to form distorted NiTi4Si6Ni2 cuboctahedra that share corners with six SiTi3Si2Ni7 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–Si bond distances ranging from 2.32–2.43 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, four Ni, and four Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.26–2.36 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, three Ni, and five Si atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Si bond distances ranging from 2.35–2.64 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Si atoms. There are four shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 6-coordinate geometry to four Ti, four equivalent Ni, and four Si atoms. All Ni–Ni bond lengths are 2.71 Å. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, four Ni, and five Si atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–Si bond distances ranging from 2.33–2.44 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, three Ni, and six Si atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Si bond distances ranging from 2.36–2.66 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Si atoms. All Ni–Si bond lengths are 2.32 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to two equivalent Ti and eight Ni atoms. In the second Si site, Si is bonded to three Ti, seven Ni, and two equivalent Si atoms to form distorted SiTi3Si2Ni7 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, corners with two equivalent SiTi3Si2Ni7 cuboctahedra, a faceface with one NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.62 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and six Ni atoms. In the fourth Si site, Si is bonded to four Ti, six Ni, and two equivalent Si atoms to form SiTi4Si2Ni6 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, an edgeedge with one SiTi4Si2Ni6 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with eight SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.49 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to three Ti, six Ni, and three Si atoms. The Si–Si bond length is 2.68 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Ti and six Ni atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Al9Co8 by Materials Project

Ti13Co8Al9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted single-bond geometry to two Ti, three Co, and two equivalent Al atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are one shorter (2.41 Å) and two longer (3.05 Å) Ti–Co bond lengths. Both Ti–Al bond lengths are 2.92 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti, three Co, and three Al atoms. Both Ti–Ti bond lengths are 2.96 Å. There are one shorter (2.44 Å) and two longer (2.99 Å) Ti–Co bond lengths. There are a spread of Ti–Al bond distances ranging from 2.79–3.02 Å. In the third Ti site, Ti is bonded in a 4-coordinate geometry to three equivalent Ti, four Co, and six Al atoms. There are one shorter (2.52 Å) and three longer (2.61 Å) Ti–Co bond lengths. There are three shorter (2.71 Å) and three longer (2.86 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to three Ti, four Co, and six Al atoms. There are a spread of Ti–Co bond distances ranging from 2.48–2.64 Å. There are a spread of Ti–Al bond distances ranging from 2.71–2.85 Å. In the fifth Ti site, Ti is bonded in a distorted trigonal planar geometry to three Co and four Al atoms. There are two shorter (2.46 Å) and one longer (2.47 Å) Ti–Co bond lengths. There are three shorter (2.76 Å) and one longer (2.91 Å) Ti–Al bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to seven Ti and five Al atoms. There are a spread of Co–Al bond distances ranging from 2.41–2.66 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four Ti and four Al atoms. There are two shorter (2.43 Å) and two longer (2.65 Å) Co–Al bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Ti and four Al atoms. All Co–Al bond lengths are 2.45 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six Ti atoms. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Ti and three Co atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to nine Ti and four Co atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to eight Ti, four Co, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ti, three equivalent Co, and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9O8 by Materials Project

Ti9O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with two TiO6 octahedra, and edges with ten TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.07–2.17 Å. In the second Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.12–2.25 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with three TiO6 octahedra, and edges with five TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.25 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 square pyramids, edges with three TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 2.10–2.24 Å. In the fifth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, corners with six TiO5 square pyramids, edges with four TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ti–O bond distances ranging from 2.13–2.20 Å. In the sixth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with nine TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.16–2.22 Å. In the seventh Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 2.17–2.26 Å. In the eighth Ti site, Ti is bonded to five O atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with seven TiO5 square pyramids, edges with five TiO6 octahedra, and edges with three TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Ti–O bond distances ranging from 2.13–2.21 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TiO5 square pyramids, edges with five TiO6 octahedra, and edges with seven TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ti–O bond distances ranging from 2.08–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the third O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. In the fourth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. In the sixth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the seventh O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. In the ninth O site, O is bonded to six Ti atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti5O17 by Materials Project

La5Ti5O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.88 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.54 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.04 Å. There are six inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with three OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Ti+3.80+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded to three La3+ and one Ti+3.80+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti+3.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Sn3 by Materials Project

Ti2Sn3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.85–2.99 Å. In the fourth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.01 Å. In the fifth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.11 Å. In the sixth Ti site, Ti is bonded in a 11-coordinate geometry to seven Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.86–3.00 Å. In the seventh Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. In the eighth Ti site, Ti is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.80–3.12 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eighth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the ninth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the tenth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the eleventh Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7S12 by Materials Project

Ti7S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.43+ sites. In the first Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.49 Å. In the second Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–48°. There are a spread of Ti–S bond distances ranging from 2.34–2.55 Å. In the third Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Ti–S bond distances ranging from 2.39–2.48 Å. In the fourth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the fifth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.54 Å. In the sixth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.35–2.52 Å. In the seventh Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–S bond distances ranging from 2.40–2.50 Å. In the eighth Ti+3.43+ site, Ti+3.43+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.43 Å) and two longer (2.48 Å) Ti–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.43+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13S24 by Materials Project

Ti13S24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.69+ sites. In the first Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.37–2.55 Å. In the second Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. In the third Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.51 Å. In the fourth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of corner and face-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.46 Å) and four longer (2.47 Å) Ti–S bond lengths. In the fifth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.39–2.53 Å. In the sixth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.46 Å. In the seventh Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.42–2.46 Å. In the eighth Ti+3.69+ site, Ti+3.69+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–S bond distances ranging from 2.40–2.51 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.69+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.69+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4P8S29 by Materials Project

Ti4P8S29 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Ti4P8S29 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.55 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.53 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.37 Å. In the fourth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. All P–S bond lengths are 2.05 Å. In the fifth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.25 Å. In the seventh P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the eighth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are twenty-nine inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the tenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the thirteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to two P5+ and one S+1.86- atom. The S–S bond length is 1.92 Å. In the eighteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the nineteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twentieth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one S+1.86- atom. In the twenty-first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2MgTi2CuF14 by Materials Project

Ba2MgTi2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.97 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 2.00–2.29 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 2.00–2.26 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ti–F bond distances ranging from 1.92–1.99 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ti–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Cu–F bond distances ranging from 2.08–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Cu–F bond distances ranging from 2.08–2.56 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Ti+3.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ti+3.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaTi2CuF14 by Materials Project

Ba2CaTi2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.10 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.09 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.11 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.67 Å. There are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–1.99 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Ti–F bond distances ranging from 1.88–2.00 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Ti–F bond distances ranging from 1.88–1.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cu–F bond distances ranging from 1.96–2.71 Å. In the second Cu1+ site, Cu1+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cu–F bond distances ranging from 1.95–2.72 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-third F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ti+3.50+, and one Cu1+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+, one Ca2+, and one Cu1+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Ti+3.50+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti+3.50+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1999

The Distribution of Titanium in Lunar Soils on the Basis of Sensor and In Situ Data Fusion

A variety of remote-sensing measurements have been used to map the distribution of elements on the Moon as a means of providing constraints on the processes from which its crust and major terranes originated. Discussed here is Ti, which is incorporated into refractory minerals such as ilmenite during the latter stages of differentiation, and is thus a most useful element for understanding mare basalt petrogenesis. One of the earliest Ti maps showed Ti variations in nearside maria on the basis of groundbased spectral reflectance measurements. A map of Ti derived from gamma-ray measurements on Apollo 15 and 16 was produced at about the same time, and was improved upon considerably by Davis and coworkers, who effectively removed sources of spurious variation from Fe and Al or REE (e.g., Th) interference, and calibrated Ti on the bases of landing-site soil averages. In recent years, spectral reflectance measurements from Clementine have been used by Lucey and coworkers to produce global Ti distribution maps as well. As we indicated previously, the Lucey and Davis maps agree to first order. Meanwhile, we are using the concept of sensor data fusion to combine measurements from the AGR (Apollo gamma-ray) and CSR (Clementine Spectral Reflectance) techniques with ground truth from lunar soils to utilize the differences between the two maps to understand the distribution of Ti within lunar soil components, as we have done with Fe. This technique should be verified and applied on Lunar Prospector gamma-ray measurements of Ti, as the calibrated data become available within the next couple of years. Lunar Ti is found principally in the mineral ilmenite, and is associated with certain components of lunar soil: crystalline Ilmenite mineral fragments and high Ti-bearing glass. All data indicate that Ti is associated with maria and mafic minerals. In AGR and CSR datasets, Ti is highest on the nearside and in the maria, particularly in southern Serenitatis/northern Tranquillitatis and northwestern Procellarum. Unlike CSR-derived values, AGR Ti values show modest increase (up to 0.7%) on the northern farside. Both techniques show a primarily unimodal distribution with a shoulder in the high Ti direction and a primary mode at approximately 0.2% (0.15% for CSR and 0.25% for AGR data), but the AGR Ti data have more structure in the shoulder, including an apparent minor mode at 1.2% Ti, representing non-highland areas. Recalibrating the two datasets on the basis of matching the peaks and range on the histograms would not account for this additional structure in the AGR data. Low Ti areas, which occur predominantly on the farside, are not represented well in the lunar sample collection, although several meteorites thought to be of lunar highland origin show Ti abundances averaging about 0.2%. (Error bars on AGR Ti values are about 0.5%.) Gamma-ray measurements reflect intrinsic Ti surface composition, regardless of the physical or chemical state of Ti. Lucey and coworkers have attempted to produce an equivalent bulk Ti map by normalizing the spectral feature at 415 nm to remove the effects of physical variations from soil to soil. The normalization is based on laboratory measurements of available samples, primarily nearside maria, and is undoubtedly optimized for the proportions in which Ti- components are found in these soils. In particular, mare soils tend to have a much higher proportion of opaque mineral grains, which appears to be well correlated with Ti abundance. The relationship between Ti abundance and proportion of Ti-bearing glass (weighted for Ti abundance) is not as direct. Also shows the relationship between landing site soil average, AGR, and CSR Ti abundances (with CSR filtered to match resolution and field of view of AGR data). AGR Ti values show the best agreement with Ti soil averages, CSR Ti values being somewhat higher in high-Ti soils, and lower in low-Ti soils. These results would tend to support the argument that the technique for deriving Ti from the CSR measurements is optimized for one of the primary Ti-bearing components, most likely opaque mineral grains, and is thus over-compensating and reporting higher Ti values in mare areas, and underreporting Ti in highland areas with much lower proportions of opaque mineral grains. More information is contained in original.

Clark, P. E.↗
DOE OSTI2020

Materials Data on Ti2NbAl by Materials Project

Ti2AlNb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. Nb is bonded in a 12-coordinate geometry to eight Ti and four equivalent Al atoms. There are two shorter (3.00 Å) and two longer (3.04 Å) Nb–Al bond lengths. Al is bonded to eight Ti and four equivalent Nb atoms to form a mixture of distorted face and corner-sharing AlTi8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗