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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 Zn(Bi19O30)2 by Materials Project

Bi38ZnO60 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve BiO5 square pyramids. There are three shorter (2.03 Å) and one longer (2.05 Å) Zn–O bond lengths. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.10–2.67 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the third Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.12–2.69 Å. In the fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.11–2.67 Å. In the seventh Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight 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 2.11–2.69 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.66 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the fourteenth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded to one Zn and three Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the thirteenth O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twenty-first O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-third O site, O is bonded to one Zn and three equivalent Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three equivalent Bi 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 ZnBi2O5 by Materials Project

ZnBi2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.20 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.66 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.03–2.17 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Bi4+ atom.

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 Zn2BiO6 by Materials Project

Zn2BiO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Zn–O bond distances ranging from 2.03–2.07 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one Bi atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Bi atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020