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DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. All Ba–O bond lengths are 3.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.27 Å. O is bonded to four equivalent Ba and two Bi atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.31 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Bi2O5 by Materials Project

Ba2Bi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi2O5 by Materials Project

BaBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.78 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.10 Å) and four longer (2.25 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi4+ atoms to form a mixture of distorted corner and edge-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.31 Å) and four longer (2.32 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.93 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.92 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.66 Å. In the second Bi site, Bi is bonded in an L-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, corners with three equivalent OBa3BiO trigonal bipyramids, a cornercorner with one OBa2BiO trigonal pyramid, an edgeedge with one OBa3BiO trigonal bipyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form OBa2BiO trigonal pyramids that share a cornercorner with one OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa3BiO trigonal bipyramid. In the fifth O site, O is bonded to three Ba, one Bi, and one O atom to form distorted OBa3BiO trigonal bipyramids that share corners with three equivalent OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, corners with two equivalent OBa2BiO trigonal pyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa2BiO trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi4O7 by Materials Project

BaBi4O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.02–2.32 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 2.14–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.33 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Bi2O3)7 by Materials Project

Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi3O11 by Materials Project

Ba4Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.35 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.03–2.23 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the third Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.07–2.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twelve OBa4Bi2 octahedra, edges with four equivalent OBa4Bi square pyramids, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with six OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, edges with two equivalent OBa4Bi2 octahedra, faces with four OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 3–63°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Bi atom. In the fifth O site, O is bonded to four equivalent Ba and one Bi atom to form distorted OBa4Bi square pyramids that share corners with six OBa4Bi2 octahedra, corners with five equivalent OBa4Bi square pyramids, edges with four equivalent OBa4Bi2 octahedra, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Bi atom. In the seventh O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with four equivalent OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, faces with six OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedral tilt angles are 56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi10O27 by Materials Project

Ba8Bi10O27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.96–3.35 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent BiO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.26 Å. There are four inequivalent Bi+3.80+ sites. In the first Bi+3.80+ site, Bi+3.80+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with eight BiO6 octahedra. There are six shorter (2.87 Å) and six longer (3.01 Å) Bi–O bond lengths. In the second Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–13°. All Bi–O bond lengths are 2.24 Å. In the third Bi+3.80+ site, Bi+3.80+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.80+ site, Bi+3.80+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–O bond lengths are 2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Bi+3.80+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and three Bi+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.70 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–O bond distances ranging from 2.47–2.69 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Bi–O bond distances ranging from 2.05–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the tenth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and one Bi+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi2O by Materials Project

Ba4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.73 Å) and two longer (3.76 Å) Ba–Bi bond lengths. Both Ba–O bond lengths are 2.70 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.75 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–O bond length is 2.79 Å. In the third Ba site, Ba is bonded to five Bi atoms to form a mixture of distorted corner and edge-sharing BaBi5 square pyramids. There are one shorter (3.50 Å) and four longer (3.87 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids.

36 MATERIALS SCIENCE↗