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DOE OSTI2020

Materials Data on NaTi6O12 by Materials Project

NaTi6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.01–2.27 Å. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.10 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi6O12 by Materials Project

LiTi6O12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 1.83–2.03 Å. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ 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 46–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti+3.83+ site, Ti+3.83+ 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 1.95–2.03 Å. In the fourth Ti+3.83+ site, Ti+3.83+ 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 48–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti+3.83+ site, Ti+3.83+ 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 45–53°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ 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 45–53°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MgTi12O24 by Materials Project

Li5MgTi12O24 is Spinel-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five 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 59–62°. There are three shorter (2.02 Å) and one longer (2.07 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 octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.02 Å. 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 59–61°. There are three shorter (2.04 Å) and one longer (2.05 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.11 Å) Li–O bond lengths. In the fifth 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 57–61°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six TiO6 octahedra. There are three shorter (2.06 Å) and three longer (2.13 Å) Mg–O bond lengths. There are six inequivalent Ti+3.42+ sites. In the first Ti+3.42+ site, Ti+3.42+ 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 one shorter (2.01 Å) and five longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the third Ti+3.42+ site, Ti+3.42+ 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+3.42+ site, Ti+3.42+ 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 (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the sixth Ti+3.42+ site, Ti+3.42+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ 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+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mg2+, and two equivalent Ti+3.42+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four equivalent OLiTi3 tetrahedra, corners with two equivalent OLiMgTi2 trigonal pyramids, and edges with three OLiMgTi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ 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 four Ti+3.42+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six equivalent OLiTi3 tetrahedra, corners with three equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLiMgTi2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.42+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.42+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form corner-sharing OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.42+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–N bond distances ranging from 1.95–1.99 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–N bond distances ranging from 1.94–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.04–2.15 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are one shorter (1.97 Å) and two longer (2.03 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.11 Å) and one longer (2.16 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ti–N bond distances ranging from 1.94–2.04 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 2.00–2.10 Å. The Ti–O bond length is 2.13 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.99–2.06 Å. There are two shorter (2.03 Å) and one longer (2.08 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.15 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–N bond distances ranging from 2.01–2.09 Å. The Ti–O bond length is 2.12 Å. In the tenth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–N bond distances ranging from 1.97–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.10 Å. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.11 Å) and one longer (2.15 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. The Ti–O bond length is 2.17 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.01–2.09 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. The Ti–O bond length is 2.12 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–N bond distances ranging from 2.05–2.10 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with six NTi4 trigonal pyramids, corners with six OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with six NTi4 trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 1.96–1.99 Å. There are one shorter (2.08 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.94 Å) and one longer (1.99 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.97–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.99–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.09 Å) and one longer (2.15 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–N bond distances ranging from 1.99–2.13 Å. There are one shorter (2.08 Å) and one longer (2.11 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.09 Å. The Ti–O bond length is 2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.97–2.10 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.07 Å. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.15 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 2.00–2.07 Å. The Ti–O bond length is 2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Ti–O bond lengths. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra, edges with five TiN4O2 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.99–2.06 Å. There are one shorter (2.09 Å) and one longer (2.12 Å) Ti–O bond lengths. In the fifteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.00–2.07 Å. The Ti–O bond length is 2.11 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.11 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with eleven NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five NTi4 trigonal pyramids, corners with seven OTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OT

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi3O6 by Materials Project

NaTi3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. There are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 47–56°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 49–53°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the third Ti+3.67+ site, Ti+3.67+ 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 45–56°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the fourth Ti+3.67+ site, Ti+3.67+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fifth Ti+3.67+ site, Ti+3.67+ 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 47–56°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.67+ site, Ti+3.67+ 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 45–56°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Ti+3.67+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with five ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Ti+3.67+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with eight ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with three ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with five ONaTi3 trigonal pyramids, and edges with two ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with seven ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.67+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with three ONaTi3 trigonal pyramids, and edges with two ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti21Mn25 by Materials Project

Ti21Mn25 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ti and four Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.85–2.93 Å. There are two shorter (2.62 Å) and two longer (2.67 Å) Ti–Mn bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and seven Mn atoms. There are a spread of Ti–Ti bond distances ranging from 2.78–3.22 Å. There are a spread of Ti–Mn bond distances ranging from 2.64–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Mn atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.73–2.88 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and eight Mn atoms. There are one shorter (2.67 Å) and one longer (2.79 Å) Ti–Ti bond lengths. There are a spread of Ti–Mn bond distances ranging from 2.65–2.94 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Ti and six Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve MnTi6Mn6 cuboctahedra, edges with four equivalent MnTi7Mn5 cuboctahedra, and faces with sixteen MnTi6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.34–2.47 Å. In the second Mn site, Mn is bonded to seven Ti and five Mn atoms to form a mixture of edge, face, and corner-sharing MnTi7Mn5 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.44 Å. In the third Mn site, Mn is bonded to eight Ti and four Mn atoms to form MnTi8Mn4 cuboctahedra that share corners with eight MnTi7Mn5 cuboctahedra, edges with two equivalent MnTi8Mn4 cuboctahedra, and faces with eight MnTi7Mn5 cuboctahedra. Both Mn–Mn bond lengths are 2.42 Å. In the fourth Mn site, Mn is bonded to seven Ti and five Mn atoms to form distorted MnTi7Mn5 cuboctahedra that share corners with eleven MnTi6Mn6 cuboctahedra, edges with three MnTi7Mn5 cuboctahedra, and faces with thirteen MnTi6Mn6 cuboctahedra. Both Mn–Mn bond lengths are 2.35 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to seven Ti and five Mn atoms. The Mn–Mn bond length is 2.37 Å. In the sixth Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share edges with six equivalent MnTi7Mn5 cuboctahedra and faces with twenty MnTi6Mn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi5(NCl)5 by Materials Project

NaTi5(NCl)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with eight TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with two TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Na–Cl bond distances ranging from 2.81–3.02 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.04 Å. Both Ti–Cl bond lengths are 2.54 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. Both Ti–Cl bond lengths are 2.54 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, corners with two equivalent NaCl6 pentagonal pyramids, and edges with six TiN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.99–2.04 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Ti–Cl bond lengths. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–N bond distances ranging from 1.98–2.05 Å. There are one shorter (2.51 Å) and one longer (2.57 Å) Ti–Cl bond lengths. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to four N3- and two Cl1- atoms to form distorted TiN4Cl2 octahedra that share corners with two TiN4Cl2 octahedra, a cornercorner with one NaCl6 pentagonal pyramid, edges with six TiN4Cl2 octahedra, and an edgeedge with one NaCl6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ti–N bond distances ranging from 1.97–2.05 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Ti–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the third N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fourth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. In the fifth N3- site, N3- is bonded in a see-saw-like geometry to four Ti+3.80+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti+3.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O11 by Materials Project

Ti6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 48–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 41–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the third Ti+3.67+ site, Ti+3.67+ 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 1.90–2.14 Å. In the fourth Ti+3.67+ site, Ti+3.67+ 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 1.91–2.12 Å. In the fifth Ti+3.67+ site, Ti+3.67+ 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 1.87–2.18 Å. In the sixth Ti+3.67+ site, Ti+3.67+ 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 1.85–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the eighth O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7O8 by Materials Project

Ti7O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ti+2.29+ sites. In the first Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one TiO5 trigonal bipyramid, edges with six TiO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ti–O bond distances ranging from 2.02–2.21 Å. In the second Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, edges with six TiO6 octahedra, and edges with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ti–O bond distances ranging from 2.02–2.19 Å. In the third Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, a cornercorner with one TiO5 trigonal bipyramid, edges with eight TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Ti–O bond distances ranging from 2.07–2.22 Å. In the fourth Ti+2.29+ site, Ti+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.01 Å) and one longer (2.11 Å) Ti–O bond lengths. In the fifth Ti+2.29+ site, Ti+2.29+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, edges with eight TiO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ti–O bond distances ranging from 2.04–2.17 Å. In the sixth Ti+2.29+ site, Ti+2.29+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the seventh Ti+2.29+ site, Ti+2.29+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ti–O bond distances ranging from 1.99–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share corners with four OTi5 square pyramids, edges with three equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the third O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with four OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with three OTi5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share corners with four OTi5 square pyramids, edges with three equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the fifth O2- site, O2- is bonded to five Ti+2.29+ atoms to form OTi5 square pyramids that share a cornercorner with one OTi6 octahedra, corners with four OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with three OTi5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.29+ atoms. In the eighth O2- site, O2- is bonded to six Ti+2.29+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with two OTi5 square pyramids, and edges with ten OTi5 square pyramids. The corner-sharing octahedral tilt angles are 17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6O11 by Materials Project

Ti6O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fourth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of Ti–O bond distances ranging from 1.91–2.20 Å. In the fifth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.23 Å. In the sixth Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.67+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Pb5O14 by Materials Project

Ti5Pb5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.97 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.04 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Li4Ti5O14 by Materials Project

Na5Li4Ti5O14 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with two LiO6 octahedra, edges with four TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.28–2.41 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Na–O bond distances ranging from 2.29–2.42 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with three NaO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with two LiO6 octahedra, edges with five NaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three LiO6 octahedra, corners with three TiO6 octahedra, edges with three NaO6 octahedra, edges with four LiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.12–2.30 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five TiO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.14–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with two LiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four NaO6 octahedra, edges with three TiO6 octahedra, edges with four NaO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NaO6 octahedra, edges with three LiO6 octahedra, edges with four TiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five NaO6 octahedra, edges with four NaO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.91–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form ONaLi3Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form distorted ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form a mixture of distorted corner and edge-sharing ONa2Li2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the seventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONaLi3Ti2 octahedra and edges with twelve ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eighth O2- site, O2- is bonded to two Na1+, one Li1+, and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa2LiTi3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to two Na1+, two Li1+, and two Ti+3.80+ atoms to form ONa2Li2Ti2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Na1+ and three Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONa3LiTi2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the twelfth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to one Na1+, three Li1+, and two Ti+3.80+ atoms to form a mixture of corner and edge-sharing ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O2- site, O2- is bonded to three Na1+, one Li1+, and two Ti+3.80+ atoms to form ONa3LiTi2 octahedra that share corners with six ONa3LiTi2 octahedra and edges with twelve ONaLi3Ti2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi11O20 by Materials Project

MgTi11O20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.22 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.94–2.18 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.45+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.45+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2F7 by Materials Project

Na2Ti2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.90 Å. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent TiF6 octahedra and edges with six TiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–F bond distances ranging from 2.28–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.85 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.20–3.01 Å. There are five inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four TiF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–F bond distances ranging from 2.03–2.05 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–F bond distances ranging from 2.02–2.08 Å. In the third Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid and corners with four TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–F bond distances ranging from 2.03–2.07 Å. In the fourth Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six TiF6 octahedra and an edgeedge with one NaF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of Ti–F bond distances ranging from 2.02–2.07 Å. In the fifth Ti+2.50+ site, Ti+2.50+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with six TiF6 octahedra and an edgeedge with one NaF8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of Ti–F bond distances ranging from 2.03–2.05 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+2.50+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Na1+ and two Ti+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two Ti+2.50+ atoms. In the eleventh F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the twelfth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the thirteenth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra. In the fourteenth F1- site, F1- is bonded to three Na1+ and one Ti+2.50+ atom to form a mixture of distorted edge and corner-sharing FNa3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Sn5 by Materials Project

Ti6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 7-coordinate geometry to four equivalent Ti and seven Sn atoms. All Ti–Ti bond lengths are 3.10 Å. There are a spread of Ti–Sn bond distances ranging from 2.86–2.99 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to four Ti and six Sn atoms. There are two shorter (3.07 Å) and two longer (3.16 Å) Ti–Ti bond lengths. There are a spread of Ti–Sn bond distances ranging from 2.84–2.97 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. There are one shorter (2.68 Å) and one longer (3.05 Å) Ti–Ti bond lengths. There are four shorter (2.89 Å) and two longer (3.11 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Sn atoms. Both Ti–Ti bond lengths are 2.87 Å. There are a spread of Ti–Sn bond distances ranging from 2.79–3.01 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six Ti and two equivalent Sn atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti2Si2O11 by Materials Project

Na2Ti2Si2O11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na2Ti2Si2O11 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Na sites. In the first Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.48–2.73 Å. In the second Na site, Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two TiO6 octahedra, edges with four SiO4 tetrahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Na–O bond distances ranging from 2.51–2.73 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.24 Å. In the third Ti site, Ti is bonded to five O atoms to form TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.80–1.95 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two NaO8 hexagonal bipyramids, corners with three SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two Ti, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ti, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ti, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti7P4 by Materials Project

Ti7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.49 Å) and two longer (2.62 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.96 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.63 Å. In the fifth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.89 Å. In the seventh Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.54 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.76 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the second P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. In the third P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗