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DOE OSTI2020

Materials Data on Ti4(PO5)3 by Materials Project

Ti4(PO5)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are six inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the third Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four PO4 tetrahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.76–2.24 Å. In the fifth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.43 Å. In the sixth Ti+3.75+ site, Ti+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.35 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–43°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti+3.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti+3.75+ atoms. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ti+3.75+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ti+3.75+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8In4CoNi3 by Materials Project

Ti8CoNi3In4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four In atoms. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–Ni bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Ti–In bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to one Co, three equivalent Ni, and four In atoms. The Ti–Co bond length is 2.75 Å. All Ti–Ni bond lengths are 2.80 Å. All Ti–In bond lengths are 2.79 Å. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to four Ni and four equivalent In atoms. There are one shorter (2.77 Å) and three longer (2.80 Å) Ti–Ni bond lengths. There are one shorter (2.79 Å) and three longer (2.80 Å) Ti–In bond lengths. In the eighth Ti site, Ti is bonded in a body-centered cubic geometry to three equivalent Co, one Ni, and four equivalent In atoms. All Ti–Co bond lengths are 2.79 Å. The Ti–Ni bond length is 2.78 Å. There are one shorter (2.76 Å) and three longer (2.79 Å) Ti–In bond lengths. Co is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ti atoms. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Ti atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ti8O17 by Materials Project

K3Ti8O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) K–O bond lengths. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.24 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the third O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OK2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to two equivalent K1+ and two Ti+3.88+ atoms to form distorted OK2Ti2 tetrahedra that share corners with four OK2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one OK2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a linear geometry to four K1+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OK2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two Ti+3.88+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TiO by Materials Project

Mg2TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.10 Å. There are one shorter (3.13 Å) and one longer (3.17 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.12–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.97 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Ti bond distances ranging from 3.11–3.16 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.10 Å. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.14 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.16 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.13 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. There are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the second Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.89 Å. In the third Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. Both Ti–O bond lengths are 1.88 Å. In the fourth Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the sixth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Ti atoms. In the second O site, O is bonded in a water-like geometry to two Ti atoms. In the third O site, O is bonded in a water-like geometry to two Ti atoms. In the fourth O site, O is bonded in a water-like geometry to two Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi8O16 by Materials Project

BaTi8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. There are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 1.96–2.03 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 49–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.05 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 1.96–2.05 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 1.93–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti8O16 by Materials Project

Li5Ti8O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–77°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–85°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two TiO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with eight TiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 1.94–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with three TiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are eight inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the third Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.16 Å. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the fifth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the sixth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. In the seventh Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Ti–O bond distances ranging from 1.95–2.16 Å. In the eighth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the second O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 trigonal bipyramid, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with four OLi2Ti3 trigonal bipyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLi3Ti3 octahedra, an edgeedge with one OLi2Ti3 square pyramid, and an edgeedge with one OLi2Ti3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi2Ti3 square pyramid, corners with three OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLiTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the ninth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form distorted OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with two OLi2Ti3 trigonal bipyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with three OLi2Ti3 square pyramids, corners with two equivalent OLi2Ti3 trigonal bipyramids, edges with two OLi2Ti3 trigonal bipyramids, and an edgeedge with one OLiTi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with two OLi2Ti3 square pyramids, and an edgeedge with one OLi2Ti3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–31°. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.38+ atoms to form OLi2Ti3 trigonal bipyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, an edgeedge with one OLi3Ti3 octahedra, edges with three OLi2Ti3 square pyramids, and edges with two OLi2Ti3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Ti+3.38+ atoms to form a mixture of corner and edge-sharing OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Ti+3.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi8O16 by Materials Project

BaTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.90–3.20 Å. There are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 1.93–2.04 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 46–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 1.93–2.04 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 46–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 1.93–2.05 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.05 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 1.93–2.04 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ti12O24 by Materials Project

Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.45 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ 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 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the third Ti+3.58+ site, Ti+3.58+ 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 1.99–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ 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 44–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fifth Ti+3.58+ site, Ti+3.58+ 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 45–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the sixth Ti+3.58+ site, Ti+3.58+ 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 43–48°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.58+ site, Ti+3.58+ 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 47–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the eighth Ti+3.58+ site, Ti+3.58+ 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 44–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, and edges with two ONa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two equivalent ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded to two Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, edges with two ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTi8O16 by Materials Project

NaTi8O16 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 2.04–2.29 Å. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ 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 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti+3.88+ site, Ti+3.88+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti+3.88+ site, Ti+3.88+ 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 44–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti+3.88+ site, Ti+3.88+ 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 47–49°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fifth Ti+3.88+ site, Ti+3.88+ 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 1.92–2.08 Å. In the sixth Ti+3.88+ site, Ti+3.88+ 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 1.92–2.09 Å. In the seventh Ti+3.88+ site, Ti+3.88+ 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 46–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. In the eighth Ti+3.88+ site, Ti+3.88+ 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 45–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.88+ atoms to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.88+ atoms to form corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti12O24 by Materials Project

Li5Ti12O24 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.87–2.09 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 1.86–2.10 Å. In the fourth 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 1.88–2.09 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.58+ site, Ti+3.58+ 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 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the third Ti+3.58+ site, Ti+3.58+ 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 41–53°. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ 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 46–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti+3.58+ site, Ti+3.58+ 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 43–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the sixth Ti+3.58+ site, Ti+3.58+ 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 1.96–2.05 Å. In the seventh Ti+3.58+ site, Ti+3.58+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the eighth Ti+3.58+ site, Ti+3.58+ 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 41–53°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.58+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the third O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.58+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form distorted OLiTi3 tetrahedra that share corners with two OLi2Ti3 square pyramids, corners with two OLiTi3 tetrahedra, and edges with two OLi2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.58+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.58+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.58+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.58+ 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 twelfth O2- site, O2- is bonded to two Li1+ and three Ti+3.58+ atoms to form OLi2Ti3 square pyramids that share corners with two OLiTi3 tetrahedra, edges with two OLi2Ti3 square pyramids, and edges with two OLiTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three Ti+3.58+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.58+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti16CuS32 by Materials Project

Ti16CuS32 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Ti+3.94+ sites. In the first Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.47 Å. In the second Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the third Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with six TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.48 Å) Ti–S bond lengths. In the fourth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.49 Å) Ti–S bond lengths. In the fifth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Ti–S bond lengths. In the sixth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the seventh Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the eighth Ti+3.94+ site, Ti+3.94+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Ti–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.22 Å) and three longer (2.23 Å) Cu–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ti+3.94+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing STi3Cu trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.94+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.94+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.94+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti17(NO4)6 by Materials Project

Ti17(NO4)6 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are seven inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. The Ti–N bond length is 2.03 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.22 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. The Ti–N bond length is 2.12 Å. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ti–N bond lengths are 2.05 Å. There are two shorter (1.92 Å) and two longer (2.17 Å) Ti–O bond lengths. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to one N3- and five O2- atoms to form a mixture of distorted edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. The Ti–N bond length is 1.90 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Ti–N bond lengths. There are two shorter (1.94 Å) and two longer (2.18 Å) Ti–O bond lengths. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.96 Å) and one longer (2.00 Å) Ti–N bond length. There are two shorter (1.97 Å) and two longer (2.17 Å) Ti–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share edges with four equivalent OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti+3.88+ atoms to form distorted NTi4 trigonal pyramids that share corners with two NTi4 trigonal pyramids, corners with two equivalent OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ti+3.88+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a water-like geometry to two Ti+3.88+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.88+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the seventh O2- site, O2- is bonded to four Ti+3.88+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three OTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Mn5V3 by Materials Project

Ti4V3Mn5 crystallizes in the orthorhombic Amm2 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 Ti, five V, and seven Mn atoms. There are three shorter (2.98 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are a spread of Ti–V bond distances ranging from 2.83–2.87 Å. There are a spread of Ti–Mn bond distances ranging from 2.79–2.87 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. The Ti–Ti bond length is 2.90 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. All Ti–Ti bond lengths are 2.98 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, five V, and seven Mn atoms. The Ti–Ti bond length is 2.98 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.87 Å. There are a spread of Ti–Mn bond distances ranging from 2.79–2.87 Å. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four V, and eight Mn atoms. The Ti–Ti bond length is 2.90 Å. There are a spread of Ti–V bond distances ranging from 2.83–2.88 Å. There are six shorter (2.83 Å) and two longer (2.85 Å) Ti–Mn bond lengths. There are two inequivalent V sites. In the first V site, V is bonded to six Ti, one V, and five Mn atoms to form distorted VTi6Mn5V cuboctahedra that share corners with two equivalent VTi6Mn4V2 cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six equivalent VTi6Mn5V cuboctahedra, faces with five VTi6Mn5V cuboctahedra, and faces with fifteen MnTi6Mn2V4 cuboctahedra. The V–V bond length is 2.51 Å. There are a spread of V–Mn bond distances ranging from 2.39–2.47 Å. In the second V site, V is bonded to six Ti, two equivalent V, and four equivalent Mn atoms to form distorted VTi6Mn4V2 cuboctahedra that share corners with eight VTi6Mn5V cuboctahedra, corners with ten MnTi6Mn4V2 cuboctahedra, edges with two equivalent VTi6Mn4V2 cuboctahedra, edges with four equivalent MnTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn5V cuboctahedra, and faces with twelve MnTi6Mn2V4 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) V–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ti, four V, and two equivalent Mn atoms to form distorted MnTi6Mn2V4 cuboctahedra that share corners with four equivalent VTi6Mn5V cuboctahedra, corners with fourteen MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight MnTi6Mn2V4 cuboctahedra, and faces with ten VTi6Mn5V cuboctahedra. There are one shorter (2.36 Å) and one longer (2.50 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Ti, two equivalent V, and four equivalent Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with six VTi6Mn5V cuboctahedra, corners with twelve MnTi6Mn2V4 cuboctahedra, edges with two equivalent MnTi6Mn4V2 cuboctahedra, edges with four equivalent VTi6Mn4V2 cuboctahedra, faces with six equivalent VTi6Mn5V cuboctahedra, and faces with twelve MnTi6Mn2V4 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.52 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Ti, two equivalent V, and four Mn atoms to form distorted MnTi6Mn4V2 cuboctahedra that share corners with eight VTi6Mn5V cuboctahedra, corners with ten MnTi6Mn2V4 cuboctahedra, edges with six MnTi6Mn2V4 cuboctahedra, faces with eight VTi6Mn5V cuboctahedra, and faces with ten MnTi6Mn2V4 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.53 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. 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 equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, edges with three LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. 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 two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–19°. There are a spread of Ti–O bond distances ranging from 1.96–2.12 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the fifth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the sixth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four TiO6 octahedra, edges with four TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ti–O bond distances ranging from 1.89–2.21 Å. In the eighth Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with three LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the fourth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form distorted OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ti+3.50+ atoms to form OLi3Ti3 octahedra that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, edges with three OLi3Ti3 octahedra, edges with five OLi2Ti3 square pyramids, and an edgeedge with one OLiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.50+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLi3Ti3 octahedra, corners with two equivalent OLi2Ti3 square pyramids, a cornercorner with one OLiTi3 trigonal pyramid, edges with five OLi3Ti3 octahedra, and edges with three OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form OLiTi3 trigonal pyramids that share corners with two OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 trigonal pyramids, and edges with three OLi3Ti3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ti8O16 by Materials Project

Na3Ti8O16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.40–2.64 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 2.39–2.63 Å. In the third 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 2.40–2.61 Å. There are eight inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.62+ site, Ti+3.62+ 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 49–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the third Ti+3.62+ site, Ti+3.62+ 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 46–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. In the fourth Ti+3.62+ site, Ti+3.62+ 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 48–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the fifth Ti+3.62+ site, Ti+3.62+ 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 46–56°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the sixth Ti+3.62+ site, Ti+3.62+ 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 48–54°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.62+ site, Ti+3.62+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eighth Ti+3.62+ site, Ti+3.62+ 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 49–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ti+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.62+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 trigonal bipyramids, corners with two equivalent ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with two equivalent ONaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with four ONa2Ti3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two equivalent ONa2Ti3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.62+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, edges with four ONa2Ti3 trigonal bipyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with three ONa2Ti3 trigonal bipyramids, corners with three ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.62+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONa2Ti3 square pyramids, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two equivalent ONa2Ti3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8O15 by Materials Project

Ti8O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-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 third Ti+3.75+ site, Ti+3.75+ 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 45–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 45–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 44–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 41–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti+3.75+ site, Ti+3.75+ 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 41–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.75+ atoms to form distorted edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.75+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.75+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ti13O30 by Materials Project

Mg5Ti13O30 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are seven inequivalent Ti+3.85+ sites. In the first Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.82–2.19 Å. In the third Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the fourth Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fifth Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the sixth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.14 Å. In the seventh Ti+3.85+ site, Ti+3.85+ 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of Ti–O bond distances ranging from 1.81–2.18 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.85+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ti2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti+3.85+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Ti+3.85+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti+3.85+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.85+ atoms. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with four OMg2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti+3.85+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.85+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.85+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OMg2Ti2 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Ti+3.85+ atoms.

36 MATERIALS SCIENCE↗