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DOE OSTI2020

Materials Data on Zn(Bi3O5)4 by Materials Project

ZnBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Zn–O bond lengths are 2.03 Å. Bi+3.17+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent Bi+3.17+ atoms to form corner-sharing OZnBi3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn2Bi3O8 by Materials Project

Zn2Bi3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four equivalent BiO6 octahedra. There are four shorter (2.35 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to one Zn2+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OZnBi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Bi4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnBiO3 by Materials Project

ZnBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Zn–O bond distances ranging from 1.99–2.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Zn and two Bi atoms to form distorted corner-sharing OZn2Bi2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(BiO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn(BiO2)2 by Materials Project

36 MATERIALS SCIENCE↗