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DOE OSTI2020

Materials Data on Ga(Bi3O5)4 by Materials Project

Ga(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ga2+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Ga–O bond lengths are 1.89 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 GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.17+ atoms. In the third O2- site, O2- is bonded to one Ga2+ and three equivalent Bi+3.17+ atoms to form distorted corner-sharing OGaBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O5 by Materials Project

Bi3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(Bi3O5)4 by Materials Project

Bi12GeO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ge4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OGeBi3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(Bi3O5)4 by Materials Project

Bi12SiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(Bi3O5)4 by Materials Project

Bi12TiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.85 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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 Mn(Bi3O5)4 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↗