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DOE OSTI2020

Materials Data on Lu(BiO2)3 by Materials Project

Lu(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.23 Å. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Lu–O bond lengths are 2.22 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLuBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Lu3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLuBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuBiO3 by Materials Project

LuBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with nine equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. There are three shorter (2.20 Å) and three longer (2.29 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with nine equivalent LuO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one LuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.38 Å) and three longer (2.44 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LuBiO3 by Materials Project

LuBiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent LuO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are three shorter (2.18 Å) and three longer (2.28 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one LuO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.34 Å) and three longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗