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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.04 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Bi–O bond lengths are 2.88 Å. O2- is bonded in a linear geometry to two equivalent Sc3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 crystallizes in the monoclinic Cc 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 corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.49 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three shorter (2.07 Å) and three longer (2.22 Å) Sc–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.31 Å) and three longer (2.54 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Sc3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗