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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. All Pb–O bond lengths are 2.21 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.24 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Bi–O bond lengths are 2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent PbO6 octahedra, and faces with four equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.17 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.08–3.15 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five PbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–O bond distances ranging from 2.17–2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.20 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to four equivalent Ba and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Bi atoms. In the fourth O site, O is bonded to four equivalent Ba, one Pb, and one Bi atom to form distorted OBa4BiPb octahedra that share corners with fourteen OBa4BiPb octahedra, edges with four equivalent OBa4BiPb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fifth O site, O is bonded to four equivalent Ba and two Pb atoms to form distorted OBa4Pb2 octahedra that share corners with twenty-two OBa4BiPb octahedra, edges with four equivalent OBa4Pb2 octahedra, and faces with eight OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5BiPb4O15 by Materials Project

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi3PbO12 by Materials Project

Ba4PbBi3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m 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 seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. All Pb–O bond lengths are 2.23 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.22 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Bi–O bond lengths are 2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiPb2O9 by Materials Project

Ba3Pb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.38 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.39 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pb–O bond lengths are 2.20 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five equivalent BiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Pb–O bond distances ranging from 2.19–2.22 Å. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent PbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are three shorter (2.18 Å) and three longer (2.19 Å) Bi–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Ba, one Pb, and one Bi atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi2PbO9 by Materials Project

Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.76–3.29 Å. In the second 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 2.79–3.30 Å. In the third 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 2.77–3.29 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are five shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are two shorter (2.20 Å) and four longer (2.21 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.20 Å) and two longer (2.21 Å) Bi–O bond lengths. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Bi–O bond lengths are 2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pb4+, and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom.

36 MATERIALS SCIENCE↗