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DOE OSTI2020

Materials Data on NbBi3O7 by Materials Project

Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with three equivalent BiO7 hexagonal pyramids and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO5 trigonal bipyramids and edges with six equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.41–2.57 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 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form distorted ONbBi3 tetrahedra that share corners with ten ONbBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBi3O7 by Materials Project

Bi3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.25–2.40 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 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nb5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent ONbBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Nb5+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONbBi3 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi3O7 by Materials Project

Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.53 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.43 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 2.35–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi3O7 by Materials Project

Bi3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.96–2.51 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.41 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 2.36–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ta5+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with ten OBi4 tetrahedra and edges with three equivalent OTaBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Ta5+ and three equivalent Bi3+ atoms to form distorted OTaBi3 tetrahedra that share corners with nine OTaBi3 tetrahedra and edges with three equivalent OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Bi2I9 by Materials Project

Tl3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.57–4.14 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Bi2O9 by Materials Project

La4Bi2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO5 trigonal bipyramids and a cornercorner with one BiO4 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.40–2.52 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. In the third La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two equivalent LaO6 octahedra, corners with two equivalent BiO4 trigonal pyramids, and an edgeedge with one BiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of La–O bond distances ranging from 2.29–2.52 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.59 Å. There are two 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 2.17–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one LaO6 octahedra, corners with two equivalent LaO5 trigonal bipyramids, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.14–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OLa3Bi tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLa3Bi tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OLa3Bi tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OLa3Bi tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OLa3Bi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(PO4)3 by Materials Project

Li3Bi2(PO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.26 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are two shorter (2.30 Å) and four longer (2.42 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.45 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.35 Å) and four longer (2.40 Å) Bi–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi3P9O28 by Materials Project

Li2Bi3P9O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.40 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.55 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO6 octahedra, corners with two BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO6 octahedra, corners with two BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to six O2- atoms to form corner-sharing PO6 octahedra. There are a spread of P–O bond distances ranging from 1.70–1.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi2(BO3)3 by Materials Project

Li3Bi2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.96 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 2.41–2.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one B3+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi8W(ClO8)2 by Materials Project

TiWBi8(O8Cl)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.40–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.48 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) Bi–O bond lengths. In the fourth 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 2.25–2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.40 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.74–4.43 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Bi3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Bi4Te2O9Br2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.32 Å. There are two shorter (3.32 Å) and two longer (3.33 Å) Bi–Br bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Bi–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.88 Å) and four longer (2.16 Å) Te–O bond lengths. There are three 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 2-coordinate geometry to two Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four Bi3+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNbBiO6 by Materials Project

TiNbBiO6 is Brookite-derived structured and crystallizes in the triclinic P1 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 TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 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 2.22–2.70 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 2.30–2.78 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, one Nb5+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi12(Cl7O6)2 by Materials Project

CdBi8(O4Cl5)2(BiOCl)4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 1, 0) direction and two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each CdBi8(O4Cl5)2 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.34 Å. There are two shorter (3.04 Å) and two longer (3.11 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2I9 by Materials Project

Rb3Bi2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.79–4.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.76–4.21 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Bi–I bond distances ranging from 2.98–3.31 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the second I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 trigonal bipyramids that share corners with two equivalent IRb3Bi2 square pyramids, corners with two equivalent IRb2Bi2 tetrahedra, an edgeedge with one IRb2Bi2 tetrahedra, and edges with two equivalent IRb3Bi2 trigonal bipyramids. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Rb1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded to three Rb1+ and two equivalent Bi3+ atoms to form distorted IRb3Bi2 square pyramids that share a cornercorner with one IRb2Bi2 tetrahedra, corners with two equivalent IRb3Bi2 trigonal bipyramids, edges with two equivalent IRb3Bi2 square pyramids, and edges with two equivalent IRb2Bi2 tetrahedra. In the sixth I1- site, I1- is bonded to two Rb1+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing IRb2Bi2 tetrahedra. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Bi2I9 by Materials Project

K3Bi2I9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of K–I bond distances ranging from 3.54–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.32 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi2Br9 by Materials Project

Rb3Bi2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six Br1- atoms to form corner-sharing BiBr6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Bi–Br bond distances ranging from 2.76–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb1+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Bi2PbO9 by Materials Project

TiFe2PbBi2O9 crystallizes in the trigonal P3 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 TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are three shorter (1.85 Å) and three longer (2.24 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are three shorter (1.91 Å) and three longer (2.12 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are three shorter (2.03 Å) and three longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are three shorter (2.02 Å) and three longer (2.09 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are three shorter (1.98 Å) and three longer (2.18 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are three shorter (2.01 Å) and three longer (2.11 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.69 Å) Pb–O bond lengths. 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 three shorter (2.38 Å) and three longer (2.46 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 (2.39 Å) and three longer (2.44 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.48 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Fe3+, and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗