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DOE OSTI2020

Materials Data on Ba5Pt2O9 by Materials Project

Ba5Pt2O9 crystallizes in the trigonal P321 space group. The structure is three-dimensional. 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 2.76–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.67 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.62 Å) and three longer (2.65 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the fifth 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 2.86–3.18 Å. There are three inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Pt–O bond lengths. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with six OBa5Pt octahedra, edges with two equivalent OBa4Pt2 octahedra, and faces with six OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 10–55°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with nine OBa5Pt octahedra, an edgeedge with one OBa4Pt2 octahedra, and faces with three OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 14–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pt2O7 by Materials Project

Ba3Pt2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six 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 2.63–3.11 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 2.70–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. In the fourth 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 2.70–2.92 Å. In the fifth 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 2.69–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. There are four inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.17 Å. In the second Pt4+ site, Pt4+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Pt–O bond distances ranging from 1.95–2.02 Å. In the third Pt4+ site, Pt4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.02–2.06 Å. In the fourth Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.00–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Pt4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and one Pt4+ atom to form distorted OBa4Pt trigonal bipyramids that share corners with three OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share a cornercorner with one OBa4Pt trigonal bipyramid and a faceface with one OBa4Pt2 octahedra. In the tenth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, a faceface with one OBa4Pt2 octahedra, and a faceface with one OBa4Pt trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 by Materials Project

Ba4(PtO3)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the third 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 2.77–3.36 Å. In the fourth 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 2.65–3.35 Å. In the fifth 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 2.68–3.08 Å. In the sixth 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 2.65–3.31 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. In the eighth 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 2.77–3.41 Å. In the ninth 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 2.85–3.12 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.06 Å. In the eleventh 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 2.68–2.95 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are nine inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.08 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.14 Å. In the third Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.05–2.12 Å. In the fourth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.19 Å. In the fifth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the sixth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.06–2.09 Å. In the seventh Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.15 Å. In the eighth Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.16 Å. In the ninth Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Pt–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. In the sixth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and faces with two OBa4Pt square pyramids. The corner-sharing octahedra tilt angles range from 36–40°. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twelfth O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with five OBa4Pt2 octahedra, corners with four OBa4Pt square pyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 33–41°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt square pyramid, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 36–40°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to four Ba2+ and one Pt+3.33+ atom to form distorted OBa4Pt square pyramids that share corners with three OBa4Pt2 octahedra, corners with three OBa4Pt square pyramids, an edgeedge with one OBa4Pt2 octahedra, and faces with two OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 11–59°. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ba2+ and two Pt+3.33+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two OBa4Pt square pyramids, faces with two OBa4Pt2 octahedra, and a faceface with one OBa4Pt square pyramid. The corner-sharing octahedra tilt angles range from 27–36°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Pt+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(PtO3)3 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 Ba4PtO6 by Materials Project

Ba4PtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.92 Å. Pt4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.12 Å. O2- is bonded to five Ba2+ and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPtO7 by Materials Project

BaPtO7 crystallizes in the monoclinic P2_1/m 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 2.66–3.15 Å. Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 1.98–2.19 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Pt and two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the second O site, O is bonded to three equivalent Ba and one Pt atom to form a mixture of distorted edge and corner-sharing OBa3Pt trigonal pyramids. In the third O site, O is bonded in a 1-coordinate geometry to one Ba, one Pt, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Pt, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPtO3 by Materials Project

BaPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Ba–O bond lengths are 2.93 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pt4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPt3O4 by Materials Project

BaPt3O4 crystallizes in the cubic Pm-3n 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 2.62 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.14 Å. O2- is bonded to two equivalent Ba2+ and three equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OBa2Pt3 trigonal bipyramids.

36 MATERIALS SCIENCE↗