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DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.89 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with eight equivalent BiO12 cuboctahedra, faces with five equivalent BiO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.51–2.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom.

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 Ti4Bi2O11 by Materials Project

Bi2Ti4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with four equivalent BiO5 square pyramids, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, corners with three equivalent BiO5 square pyramids, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven TiO6 octahedra and edges with four equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Bi–O bond distances ranging from 2.18–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form OTiBi3 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with three OTi2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Bi3+ atoms to form distorted OTi2Bi2 tetrahedra that share corners with six OTiBi3 tetrahedra and edges with two OTi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.52 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Bi2O11 by Materials Project

Bi2Ti4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ti–O bond distances ranging from 1.81–2.28 Å. Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.33 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one BiO7 hexagonal pyramid, corners with three equivalent BiO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent BiO7 hexagonal pyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent BiO7 hexagonal pyramids, edges with three equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.35–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form distorted OTiBi3 tetrahedra that share corners with eight OBi4 tetrahedra and edges with two equivalent OTiBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(BiO3)2 by Materials Project

Ti(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (1.94 Å) Ti–O bond length. Bi4+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Bi2O7 by Materials Project

Bi2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.47 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8BiO7 by Materials Project

Ti8BiO7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to one Bi and four O atoms. The Ti–Bi bond length is 3.23 Å. There are two shorter (2.06 Å) and two longer (2.09 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to two equivalent Bi and four O atoms. Both Ti–Bi bond lengths are 2.98 Å. All Ti–O bond lengths are 2.04 Å. In the third Ti site, Ti is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.98 Å) and one longer (2.01 Å) Ti–O bond length. Bi is bonded in a 10-coordinate geometry to eight Ti and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ti atoms. In the second O site, O is bonded to five Ti atoms to form edge-sharing OTi5 square pyramids. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗