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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 TiFe(BiO3)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 TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.71–2.05 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi(BiO3)2 by Materials Project

MgTi(BiO3)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (2.05 Å) and three longer (2.20 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. 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 three shorter (2.27 Å) and three longer (2.55 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, one Ti4+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (1.99 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.97 Å) and four longer (2.08 Å) Zn–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. 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 Zn2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(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 (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third 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 TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.90 Å) and four longer (2.10 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent ZnO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.65–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Zn2+, and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TiNb(BiO3)3 by Materials Project

Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.88 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.90 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–3.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
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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 TiNb(BiO3)3 by Materials Project

Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two water molecules; two Bi2O3 sheets oriented in the (0, 0, 1) direction; and two TiNbBiO5 sheets oriented in the (0, 0, 1) direction. In each Bi2O3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms. In each TiNbBiO5 sheet, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is four shorter (1.84 Å) and one longer (1.93 Å) Ti–O bond length. Nb5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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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 TiNb(BiO3)3 by Materials Project

Bi3TiNbO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. Nb5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.27 Å. There are three inequivalent Bi3+ sites. In the first 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 2.26–2.61 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 2.23–2.67 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 2.22–2.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

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 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↗
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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 Li2Ti3(BiO3)4 by Materials Project

Li2Ti3(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ti+3.33+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms to form distorted edge-sharing OTi2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti+3.33+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Fe(BiO3)6 by Materials Project

Ti4Fe(BiO3)6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Fmm2 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 distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. There are three inequivalent Bi3+ sites. In the first 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 2.18–2.60 Å. In the second 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 2.20–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Fe2+, and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe2+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.

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