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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc2Ti2O7 by Materials Project

Sc2Ti2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids, edges with three equivalent ScO6 pentagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent ScO6 pentagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with two equivalent ScO6 pentagonal pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OSc2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Ti3O12 by Materials Project

Sc4Ti3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.57 Å. In the second Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.08–2.41 Å. In the third Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.03–2.30 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two ScO7 pentagonal bipyramids and edges with two ScO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti trigonal pyramids that share corners with six OSc2Ti2 tetrahedra, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with six OSc3Ti tetrahedra and edges with three OSc2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 tetrahedra that share corners with three OSc3Ti tetrahedra, corners with three equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form OSc3Ti tetrahedra that share corners with four OSc2Ti2 tetrahedra, corners with two equivalent OSc3Ti trigonal pyramids, edges with two OSc2Ti2 tetrahedra, and an edgeedge with one OSc3Ti trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti tetrahedra that share corners with five OSc2Ti2 tetrahedra, a cornercorner with one OSc3Ti trigonal pyramid, and edges with three OSc3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2TiO5 by Materials Project

Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTiO3 by Materials Project

ScTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sc2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.80 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSc2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sc2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ti2O7 by Materials Project

Sc2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.14–2.72 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.48 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.48 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.60 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.12–2.66 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.50 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.26 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.61 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ti–O bond distances ranging from 1.81–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Ti–O bond distances ranging from 1.87–2.06 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sc3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Sc3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sc3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sc3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Sc3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ti4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Ti4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTiO3 by Materials Project

ScTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent ScO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.21 Å) Sc–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent ScO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.03 Å) and three longer (2.11 Å) Ti–O bond lengths. O2- is bonded to two equivalent Sc2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSc2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Ti3O12 by Materials Project

Sc4Ti3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sc–O bond distances ranging from 2.09–2.33 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.19 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.66 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.44 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form OSc3Ti tetrahedra that share corners with five OSc2Ti2 tetrahedra, a cornercorner with one OSc2Ti2 trigonal pyramid, edges with two OSc3Ti tetrahedra, and an edgeedge with one OSc2Ti2 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Sc3+ and two Ti4+ atoms to form OSc2Ti2 tetrahedra that share corners with five OSc3Ti tetrahedra, a cornercorner with one OSc2Ti2 trigonal pyramid, edges with two OSc3Ti tetrahedra, and an edgeedge with one OSc2Ti2 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form OSc3Ti tetrahedra that share corners with six OSc3Ti tetrahedra, edges with two OSc3Ti tetrahedra, and an edgeedge with one OSc2Ti2 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti tetrahedra that share corners with four OSc2Ti2 tetrahedra, corners with two equivalent OSc2Ti2 trigonal pyramids, and edges with three OSc3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form distorted OSc3Ti tetrahedra that share corners with four OSc3Ti tetrahedra, corners with two equivalent OSc2Ti2 trigonal pyramids, and edges with three OSc3Ti tetrahedra. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSc2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗