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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InBiO3 by Materials Project

BiInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.09 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 InO6 octahedra. All Bi–O bond lengths are 2.95 Å. O2- is bonded in a distorted linear geometry to two equivalent In3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiO3 by Materials Project

BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiO3 by Materials Project

BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.21 Å) and two longer (2.23 Å) In–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted corner-sharing OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗