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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSc2O4 by Materials Project

BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the second 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 2.03–2.70 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sc2O5 by Materials Project

Ba2Sc2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.92–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sc2O5 by Materials Project

Ba2Sc2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form distorted edge-sharing OBa4Sc2 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sc6O14 by Materials Project

Ba5Sc6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.04 Å. In the third Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.95–2.02 Å. In the fourth Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share a cornercorner with one OBa2Sc2 tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa3Sc tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sc3+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with three equivalent OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa3Sc tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share corners with two OBa3Sc tetrahedra, corners with three OBa2Sc2 trigonal pyramids, an edgeedge with one OBa3Sc tetrahedra, and an edgeedge with one OBa2Sc2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sc3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 tetrahedra that share corners with three OBa3Sc tetrahedra, corners with two equivalent OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa2Sc2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sc2O5 by Materials Project

Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sc–O bond distances ranging from 2.14–2.30 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. All Sc–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaScO3 by Materials Project

BaScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Ba–O bond lengths are 2.98 Å. Sc is bonded to six equivalent O atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Sc atoms.

36 MATERIALS SCIENCE↗