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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YBiO3 by Materials Project

BiYO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.26 Å) and three longer (2.37 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.32 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBiO3 by Materials Project

BiYO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent YO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.25 Å) and three longer (2.36 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are three shorter (2.33 Å) and three longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Bi2O7 by Materials Project

Y2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.52 Å) Y–O bond lengths. Bi4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Bi–O bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Bi4+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBiO3 by Materials Project

BiYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one yttrium molecule and one BiO3 framework. In the BiO3 framework, Bi3+ is bonded to six equivalent O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.20 Å. O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBiO3 by Materials Project

BiYO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are three shorter (2.22 Å) and two longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra.

36 MATERIALS SCIENCE↗