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DOE OSTI2020

Materials Data on Mg3Ti4 by Materials Project

Mg3Ti4 is beta-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg3Ti9 cuboctahedra, faces with ten equivalent MgMg6Ti6 cuboctahedra, and faces with ten TiMg3Ti9 cuboctahedra. There are four shorter (2.98 Å) and two longer (3.15 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.10 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine equivalent Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine equivalent TiMg5Ti7 cuboctahedra, edges with nine equivalent MgMg6Ti6 cuboctahedra, edges with nine TiMg3Ti9 cuboctahedra, faces with nine equivalent MgMg6Ti6 cuboctahedra, and faces with eleven TiMg3Ti9 cuboctahedra. There are six shorter (2.90 Å) and three longer (3.10 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to five equivalent Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with nine equivalent MgMg6Ti6 cuboctahedra, corners with nine TiMg3Ti9 cuboctahedra, edges with seven TiMg3Ti9 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with seven equivalent MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.98 Å) Ti–Ti bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tighter Confinement Increases Selectivity of d-Glucose Isomerization Toward l-Sorbose in Titanium Zeolites

Aqueous-phase isomerization of D-glucose to D-fructose and L-sorbose is catalyzed in parallel by Lewis acidic Ti sites in siliceous frameworks. Glucose isomerization rates (per Ti, 373 K) are undetectable when Ti sites are confined within mesoporous voids (Ti-MCM-41, TiO 2 -SiO 2 ) and increase to detectable values when Ti sites are confined within the smaller 12-membered ring (12-MR) micropores of Ti-Beta. Furthermore, isomerization rates decrease to lower values (by ≈20×) with further decreases in micropore size as Ti sites are confined within 10-MR pores (Ti-MFI, Ti-CON), likely because of intrapore reactant diffusion restrictions, and reach undetectable values within the 8-MR pores of Ti-CHA as size exclusion prevents glucose from accessing active sites. Remarkably, the selectivity toward l -sorbose over d -fructose increases systematically as spatial constraints around Ti sites become tighter, and is >10 on Ti-MFI. These findings demonstrate the marked influence of confinement around Ti active sites on the selectivity between parallel stereoselective sugar isomerization pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Er(TiGa2)2 by Materials Project

Er(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.87 Å) and eight longer (3.32 Å) Er–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Ga4 by Materials Project

Ti5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Ga atoms. Both Ti–Ti bond lengths are 2.71 Å. All Ti–Ga bond lengths are 2.82 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ti atoms to form distorted face-sharing GaTi6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Si4 by Materials Project

Ti5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six Si4- atoms to form TiSi6 octahedra that share corners with four equivalent TiSi6 octahedra, corners with eight equivalent TiSi7 pentagonal bipyramids, corners with six equivalent TiSi6 pentagonal pyramids, faces with four equivalent TiSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–Si bond distances ranging from 2.57–2.70 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to seven Si4- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with six equivalent TiSi7 pentagonal bipyramids, corners with five equivalent TiSi6 pentagonal pyramids, edges with three equivalent TiSi7 pentagonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with two equivalent TiSi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Si bond distances ranging from 2.58–2.88 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with three equivalent TiSi6 octahedra, corners with five equivalent TiSi7 pentagonal bipyramids, corners with four equivalent TiSi6 pentagonal pyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with four equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, and faces with four equivalent TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Ti–Si bond distances ranging from 2.47–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ti+3.20+ and one Si4- atom. The Si–Si bond length is 2.42 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Ti+3.20+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Ti12O39 by Materials Project

Nd10Ti12O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.74 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share an edgeedge with one NdO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.22–2.64 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.18–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.22–2.92 Å. In the fifth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with three NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. In the sixth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.17–2.85 Å. In the eighth Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with three NdO8 hexagonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.65 Å. In the ninth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share edges with two NdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.22–2.69 Å. In the tenth Nd3+ site, Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.66 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two NdO8 hexagonal bipyramids, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and edges with two NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with two NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with four NdO8 hexagonal bipyramids, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, an edgeedge with one NdO8 hexagonal bipyramid, and an edgeedge with one NdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two NdO8 hexagonal bipyramids, and edges with two equivalent NdO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N by Materials Project

Ti3N crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent N atoms to form distorted TiTi8N4 cuboctahedra that share corners with twelve equivalent TiTi8N4 cuboctahedra, edges with eight equivalent TiTi8N4 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with ten equivalent TiTi8N4 cuboctahedra. There are four shorter (2.47 Å) and four longer (2.78 Å) Ti–Ti bond lengths. All Ti–N bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent N atoms. All Ti–N bond lengths are 2.47 Å. N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent NTi12 cuboctahedra, edges with sixteen equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with eight equivalent TiTi8N4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TiO5 square pyramids, edges with ten TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Ti–O bond lengths. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TiO5 square pyramids, edges with ten TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Ti–O bond lengths. In the fourth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, edges with seven TiO6 octahedra, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ti–O bond distances ranging from 2.10–2.17 Å. In the fifth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, edges with seven TiO6 octahedra, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ti–O bond distances ranging from 2.09–2.18 Å. In the sixth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with seven TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 2.08–2.23 Å. In the seventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with eight TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 2.10–2.18 Å. In the eighth Ti2+ site, Ti2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Ti–O bond lengths. In the ninth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the tenth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.13–2.18 Å. In the eleventh Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, and edges with five TiO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 2.05–2.16 Å. In the twelfth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, an edgeedge with one TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.01–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with six OTi6 octahedra, edges with seven OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the second O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with four equivalent OTi6 octahedra, edges with eight OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with four OTi6 octahedra, corners with two equivalent OTi5 square pyramids, an edgeedge with one OTi6 octahedra, and edges with nine OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. In the fourth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, edges with seven OTi6 octahedra, and an edgeedge with one OTi5 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the fifth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, edges with seven OTi6 octahedra, and an edgeedge with one OTi5 square pyramid. The corner-sharing octahedra tilt angles range from 15–16°. In the sixth O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with four equivalent OTi5 square pyramids, edges with ten OTi6 octahedra, and edges with two equivalent OTi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with four equivalent OTi5 square pyramids, edges with ten OTi6 octahedra, and edges with two equivalent OTi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, and edges with five OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 9–13°. In the ninth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, an edgeedge with one OTi6 octahedra, and edges with five OTi5 square pyramids. In the tenth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the twelfth O2- site, O2- is bonded in a square co-planar geometry to four Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TiO4 by Materials Project

Mg2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mg–O bond lengths are 2.00 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. All Mg–O bond lengths are 2.00 Å. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the seventeenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eighteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the nineteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the twentieth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the twenty-first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the ninete

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ti2O7 by Materials Project

Gd2Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.45 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the seventh Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with three GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. In the eighth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.77 Å. In the ninth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with four GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the tenth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with five GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. In the eleventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.83 Å. In the twelfth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with four GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.98–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with three GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with seven OGdTi3 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with ten OGd2Ti2 tetrahedra and an edgeedge with one OGd3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Gd3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Gd3+ and three Ti4+ atoms to form distorted OGdTi3 tetrahedra that share corners with two OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-eighth O2- site, O2- is bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Te4 by Materials Project

Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Te atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent TiTi2Te5 square pyramids, edges with eight equivalent TiTi2Te5 square pyramids, and faces with two equivalent TiTi8Te4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. All Ti–Te bond lengths are 2.92 Å. In the second Ti site, Ti is bonded to two equivalent Ti and five equivalent Te atoms to form distorted TiTi2Te5 square pyramids that share a cornercorner with one TiTi8Te4 cuboctahedra, corners with six equivalent TiTi2Te5 square pyramids, edges with two equivalent TiTi8Te4 cuboctahedra, edges with seven equivalent TiTi2Te5 square pyramids, and faces with four equivalent TiTi2Te5 square pyramids. There are four shorter (2.79 Å) and one longer (2.80 Å) Ti–Te bond lengths. Te is bonded in a 6-coordinate geometry to six Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–50°. There are one shorter (1.98 Å) and one longer (2.08 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.96–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with four TiN2O4 octahedra, edges with five TiN3O3 octahedra, and an edgeedge with one TiN2O4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–50°. There are a spread of Ti–N bond distances ranging from 1.98–2.14 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 pentagonal pyramids that share corners with two TiN3O3 octahedra, corners with two equivalent TiN2O4 pentagonal pyramids, and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are one shorter (2.01 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.98–2.01 Å. In the fourth 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 22–36°. There are one shorter (1.98 Å) and two longer (2.03 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.15 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with three TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, edges with four TiN4O2 octahedra, and edges with two equivalent TiN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. There are two shorter (2.00 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.93–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with three TiN3O3 octahedra, a cornercorner with one TiN2O4 pentagonal pyramid, edges with four TiN2O4 octahedra, and edges with two equivalent TiN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–58°. Both Ti–N bond lengths are 2.02 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 tetrahedra that share corners with two equivalent NTi4 tetrahedra, corners with two NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 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 NTi4 tetrahedra, corners with three NTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the fourth 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 two equivalent NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 tetrahedra, and edges with two equivalent NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NO4 by Materials Project

Ti3NO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ 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 24–50°. The Ti–N bond length is 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ 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 (1.95 Å) and two longer (2.19 Å) Ti–O bond lengths. N3- is bonded to four Ti+3.67+ 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.67+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with three equivalent 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 3-coordinate geometry to three Ti+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti12NbO30 by Materials Project

Li7Ti12NbO30 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.33 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.60 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.39 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.99 Å) and three longer (2.50 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.07 Å) and three longer (2.33 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.31 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.00 Å) and three longer (2.48 Å) Li–O bond lengths. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.92 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.86 Å) and three longer (2.13 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is three shorter (1.91 Å) and three longer (2.04 Å) Ti–O bond length. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.86 Å) and three longer (2.15 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ 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 27–48°. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.87 Å) and three longer (2.13 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There is three shorter (1.89 Å) and three longer (2.10 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are three shorter (1.97 Å) and three longer (2.06 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3NiO8 by Materials Project

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ni–O bond distances ranging from 1.97–2.01 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ni–O bond distances ranging from 1.98–2.00 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.98 Å) and one longer (2.01 Å) Ni–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form distorted OTi3Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Ni trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLiTi2Ni trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form distorted OLiTi2Ni trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OTi3Ni trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OTi3Ni trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Ni trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Ni trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3N2O3 by Materials Project

Ti3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are one shorter (1.97 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (1.98 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.20 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 and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There is one shorter (1.91 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.90–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are one shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.05 Å. 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 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are two shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.33 Å. In the sixth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are one shorter (1.90 Å) and one longer (2.14 Å) Ti–N bond lengths. There are three shorter (1.98 Å) and one longer (2.14 Å) Ti–O bond lengths. There are four inequivalent N3- sites. In the first 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 two equivalent NTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three NTi4 trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Os by Materials Project

Ti3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Os4 tetrahedra. All Ti–Ti bond lengths are 2.73 Å. All Ti–Os bond lengths are 2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Os atoms. All Ti–Os bond lengths are 3.16 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Tl by Materials Project

Ti3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Tl atoms to form TiTi8Tl4 cuboctahedra that share corners with twelve equivalent TiTi8Tl4 cuboctahedra, edges with eight equivalent TlTi12 cuboctahedra, edges with sixteen TiTi8Tl4 cuboctahedra, faces with four equivalent TlTi12 cuboctahedra, and faces with fourteen TiTi8Tl4 cuboctahedra. There are four shorter (2.88 Å) and four longer (3.01 Å) Ti–Ti bond lengths. All Ti–Tl bond lengths are 3.01 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Tl atoms to form TiTi8Tl4 cuboctahedra that share corners with four equivalent TiTi8Tl4 cuboctahedra, corners with eight equivalent TlTi12 cuboctahedra, edges with twenty-four TiTi8Tl4 cuboctahedra, faces with six equivalent TlTi12 cuboctahedra, and faces with twelve TiTi8Tl4 cuboctahedra. All Ti–Tl bond lengths are 2.88 Å. Tl is bonded to twelve Ti atoms to form TlTi12 cuboctahedra that share corners with four equivalent TlTi12 cuboctahedra, corners with eight equivalent TiTi8Tl4 cuboctahedra, edges with eight equivalent TlTi12 cuboctahedra, edges with sixteen equivalent TiTi8Tl4 cuboctahedra, faces with four equivalent TlTi12 cuboctahedra, and faces with fourteen TiTi8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗