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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.

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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.

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Materials Data on Ba3LiIr2O9 by Materials Project

Ba3LiIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Li–O bond lengths are 2.14 Å. 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 nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.91–3.04 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 equivalent BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.93 Å) and six longer (2.98 Å) Ba–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is three shorter (1.92 Å) and three longer (2.05 Å) Ir–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Li, four Ba, and one Ir atom. In the second O site, O is bonded to four Ba and two equivalent Ir atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°.

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Materials Data on Ba3LuIr2O9 by Materials Project

Ba3LuIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms.

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Materials Data on Mg3Si8Ir3 by Materials Project

Mg3Ir3Si8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si2- atoms. There are three shorter (3.04 Å) and six longer (3.06 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a distorted cuboctahedral geometry to twelve equivalent Si2- atoms. All Mg–Si bond lengths are 3.15 Å. In the third Mg2+ site, Mg2+ is bonded in a 12-coordinate geometry to twelve equivalent Si2- atoms. All Mg–Si bond lengths are 2.97 Å. Ir+3.33+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are four shorter (2.42 Å) and two longer (2.46 Å) Ir–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to four Mg2+, two equivalent Ir+3.33+, and three equivalent Si2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ and three equivalent Ir+3.33+ atoms.

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Materials Data on Cr2B2Ir by Materials Project

Cr2IrB2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.14–2.56 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to six B atoms. There are four shorter (2.20 Å) and two longer (2.59 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 8-coordinate geometry to eight B atoms. All Cr–B bond lengths are 2.18 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.14 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. The B–B bond length is 1.84 Å.

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Materials Data on In3Ir by Materials Project

In3Ir crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Ir–In bond distances ranging from 2.69–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to three equivalent Ir atoms. In the second In site, In is bonded in a linear geometry to two equivalent Ir atoms.

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Materials Data on In3Ir by Materials Project

In3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.77–3.13 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Ir atoms.

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Materials Data on Sr5(IrO3)6 by Materials Project

Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.

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Materials Data on Bi3Ir3O11 by Materials Project

Ir3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ir–O bond distances ranging from 2.00–2.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.48 Å) Bi–O bond lengths. 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 2.27–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+4.33+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ir+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

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Materials Data on La3Ir3O11 by Materials Project

La3Ir3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Ir2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Ir+4.33+ atoms. In the third O2- site, O2- is bonded to two La3+ and two equivalent Ir+4.33+ atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Ir2 trigonal pyramids.

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Materials Data on Hg3Ir by Materials Project

IrHg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Hg atoms to form IrHg12 cuboctahedra that share corners with four equivalent IrHg12 cuboctahedra, corners with eight equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen equivalent HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and eight longer (3.10 Å) Ir–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ir and eight Hg atoms to form HgHg8Ir4 cuboctahedra that share corners with twelve equivalent HgHg8Ir4 cuboctahedra, edges with eight equivalent IrHg12 cuboctahedra, edges with sixteen HgHg8Ir4 cuboctahedra, faces with four equivalent IrHg12 cuboctahedra, and faces with fourteen HgHg8Ir4 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.10 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to four equivalent Ir and eight equivalent Hg atoms to form distorted HgHg8Ir4 cuboctahedra that share corners with four equivalent HgHg8Ir4 cuboctahedra, corners with eight equivalent IrHg12 cuboctahedra, edges with twenty-four HgHg8Ir4 cuboctahedra, faces with six equivalent IrHg12 cuboctahedra, and faces with twelve HgHg8Ir4 cuboctahedra.

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Materials Data on Ir3Se8 by Materials Project

Ir3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ir–Se bond distances ranging from 2.51–2.53 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.49 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.61 Å.

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Materials Data on Ba3InIr2O9 by Materials Project

Ba3Ir2InO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.95–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (3.02 Å) Ba–O bond lengths. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.00 Å) and three longer (2.04 Å) Ir–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All In–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir+4.50+, and one In3+ atom.

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Materials Data on Ga3Ir by Materials Project

IrGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.45–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Ir atoms.

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Materials Data on Ba3CeIr2O9 by Materials Project

Ba3CeIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CeO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.90–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CeO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.00 Å) and six longer (3.02 Å) Ba–O bond lengths. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.22 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ir+4.50+ atom.

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Materials Data on IrRh3 by Materials Project

IrRh3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Rh atoms to form IrRh12 cuboctahedra that share corners with four equivalent IrRh12 cuboctahedra, corners with eight equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen equivalent RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.73 Å) Ir–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ir and eight Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with twelve equivalent RhIr4Rh8 cuboctahedra, edges with eight equivalent IrRh12 cuboctahedra, edges with sixteen RhIr4Rh8 cuboctahedra, faces with four equivalent IrRh12 cuboctahedra, and faces with fourteen RhIr4Rh8 cuboctahedra. There are four shorter (2.72 Å) and four longer (2.73 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to four equivalent Ir and eight equivalent Rh atoms to form RhIr4Rh8 cuboctahedra that share corners with four equivalent RhIr4Rh8 cuboctahedra, corners with eight equivalent IrRh12 cuboctahedra, edges with twenty-four RhIr4Rh8 cuboctahedra, faces with six equivalent IrRh12 cuboctahedra, and faces with twelve RhIr4Rh8 cuboctahedra.

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Materials Data on Bi2Ir by Materials Project

IrBi2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded to six Bi atoms to form a mixture of corner and edge-sharing IrBi6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ir–Bi bond distances ranging from 2.73–2.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms.

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