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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Ir3O10 by Materials Project

Ba4Ir3O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.62–3.06 Å. In the second 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 2.69–3.13 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ir–O bond distances ranging from 1.98–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ir3O10 by Materials Project

Ba4Ir3O10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.74–3.08 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 2.60–3.00 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ir–O bond distances ranging from 2.00–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ir6O19 by Materials Project

Ba7Ir6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six equivalent IrO6 octahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Ba–O bond distances ranging from 2.80–3.10 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 2.72–3.09 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 2.64–3.17 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with five BaO12 cuboctahedra, and faces with seven IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.19 Å. There are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with two IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.02–2.11 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent IrO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ir–O bond distances ranging from 2.00–2.11 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with four BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIrO3 by Materials Project

BaIrO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.70–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ir–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(IrO3)3 by Materials Project

Ba2Ir3O9 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.04 Å. Ir+4.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ir–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ir+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIrO3 by Materials Project

BaIrO3 is Orthorhombic Perovskite-like 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 to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six IrO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. In the third 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 2.75–3.21 Å. There are four inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ir–O bond distances ranging from 2.03–2.09 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and faces with two equivalent IrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent IrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ir–O bond distances ranging from 2.03–2.07 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and faces with two equivalent IrO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ir4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIrO3 by Materials Project

BaIrO3 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 IrO6 octahedra. All Ba–O bond lengths are 2.88 Å. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2IrO4 by Materials Project

Ba2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.88 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.03 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ir4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Ir4+ atom to form distorted OBa5Ir octahedra that share corners with seventeen OBa4Ir2 octahedra, edges with eight equivalent OBa5Ir octahedra, and faces with four equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗