cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743625
title: Materials Data on GaFeO3 by Materials Project

description: 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
DOI: 10.17188/1743626
title: Materials Data on Ba3(CrN2)2 by Materials Project

description: 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
DOI: 10.17188/1743628
title: Materials Data on Ac3I by Materials Project

description: Ac3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to four equivalent I atoms to form a mixture of distorted corner and edge-sharing AcI4 cuboctahedra. All Ac–I bond lengths are 3.93 Å. In the second Ac site, Ac is bonded in a square co-planar geometry to four equivalent I atoms. All Ac–I bond lengths are 3.85 Å. I is bonded to twelve Ac atoms to form a mixture of corner, edge, and face-sharing IAc12 cuboctahedra.
DOI: 10.17188/1743629
title: Materials Data on LiZn2(BH4)5 by Materials Project

description: LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.71–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–2.07 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1743631
title: Materials Data on CsHSO4 by Materials Project

description: CsHSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.62 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one H1+, and one S6+ atom.
DOI: 10.17188/1743632
title: Materials Data on Li4Nb2Fe3Cu3O16 by Materials Project

description: 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
DOI: 10.17188/1743633
title: Materials Data on CeRu3C by Materials Project

description: CeRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Ru atoms to form CeRu12 cuboctahedra that share corners with twelve equivalent CeRu12 cuboctahedra, faces with six equivalent CeRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Ce–Ru bond lengths are 2.96 Å. Ru is bonded to four equivalent Ce and two equivalent C atoms to form a mixture of distorted corner, edge, and face-sharing RuCe4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.09 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent CeRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743634
title: Materials Data on DyBi3(Ru2O7)2 by Materials Project

description: DyBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.17 Å) and six longer (2.54 Å) Dy–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.00 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent DyO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Bi3+ atoms to form corner-sharing ODyBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1743635
title: Materials Data on Ca2CdAs2 by Materials Project

description: Ca2CdAs2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with eleven CaAs5 square pyramids, corners with four equivalent CdAs4 tetrahedra, edges with four CaAs5 square pyramids, and edges with three equivalent CdAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 2.98–3.15 Å. In the second Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with eleven CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, edges with six CaAs5 square pyramids, and edges with four equivalent CdAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 2.96–3.11 Å. Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six CaAs5 square pyramids, corners with four equivalent CdAs4 tetrahedra, and edges with seven CaAs5 square pyramids. There are a spread of Cd–As bond distances ranging from 2.68–2.86 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Cd2+ atoms. In the second As3- site, As3- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa4Cd2 octahedra. The corner-sharing octahedral tilt angles are 77°.
DOI: 10.17188/1743636
title: Materials Data on AlFe4Hg2O2F by Materials Project

description: 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
DOI: 10.17188/1743637
title: Materials Data on Rb4N2O7 by Materials Project

description: Rb4N2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent RbO7 pentagonal bipyramids, edges with two equivalent RbO6 octahedra, and an edgeedge with one RbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. In the third Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO6 octahedra, a cornercorner with one ORb3O tetrahedra, an edgeedge with one RbO6 octahedra, and edges with six equivalent RbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–88°. There are a spread of Rb–O bond distances ranging from 2.91–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.13 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.39 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, an edgeedge with one ORb3O tetrahedra, and edges with two equivalent ORb5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to five Rb1+ atoms to form a mixture of distorted edge and corner-sharing ORb5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three equivalent Rb1+ and one O2- atom to form distorted ORb3O tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with six equivalent ORb3O tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, and an edgeedge with one ORb5 trigonal bipyramid. The O–O bond length is 1.39 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one N5+, and one O2- atom.
DOI: 10.17188/1743638
title: Materials Data on Sr3Fe2(OF)4 by Materials Project

description: Sr3Fe2O4F4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight equivalent FeO4F2 octahedra. There are four shorter (2.79 Å) and four longer (2.87 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.69 Å) and two longer (2.76 Å) Sr–O bond lengths. There are two shorter (2.66 Å) and four longer (2.81 Å) Sr–F bond lengths. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five equivalent FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.01 Å) and one longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Fe3+ atom. In the third F1- site, F1- is bonded to four Sr2+ atoms to form distorted corner-sharing FSr4 tetrahedra.
DOI: 10.17188/1743639
title: Materials Data on Eu3(GaAs2)2 by Materials Project

description: Eu3Ga2As4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As3- atoms to form distorted EuAs6 octahedra that share corners with seven EuAs6 octahedra, corners with six equivalent GaAs4 tetrahedra, edges with six equivalent EuAs6 octahedra, edges with three equivalent GaAs4 tetrahedra, and a faceface with one EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Eu–As bond distances ranging from 3.04–3.47 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form EuAs6 octahedra that share corners with ten equivalent EuAs6 octahedra, corners with four equivalent GaAs4 tetrahedra, edges with two equivalent EuAs6 octahedra, edges with four equivalent GaAs4 tetrahedra, and faces with two equivalent EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Eu–As bond distances ranging from 3.01–3.19 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight EuAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with five EuAs6 octahedra, and an edgeedge with one GaAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–84°. There are a spread of Ga–As bond distances ranging from 2.49–2.58 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Eu2+ and two equivalent Ga3+ atoms to form distorted AsEu5Ga2 pentagonal bipyramids that share corners with two equivalent AsEu5Ga2 pentagonal bipyramids, corners with four equivalent AsEu4Ga2 pentagonal pyramids, edges with five equivalent AsEu5Ga2 pentagonal bipyramids, edges with six equivalent AsEu4Ga2 pentagonal pyramids, and a faceface with one AsEu5Ga2 pentagonal bipyramid. In the second As3- site, As3- is bonded to four Eu2+ and two equivalent Ga3+ atoms to form distorted AsEu4Ga2 pentagonal pyramids that share corners with four equivalent AsEu5Ga2 pentagonal bipyramids, corners with two equivalent AsEu4Ga2 pentagonal pyramids, edges with six equivalent AsEu5Ga2 pentagonal bipyramids, and edges with four equivalent AsEu4Ga2 pentagonal pyramids.
DOI: 10.17188/1743642
title: Materials Data on Mg2CdN2 by Materials Project

description: 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
DOI: 10.17188/1743643
title: Materials Data on Rb2NaAlCl6 by Materials Project

description: 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
DOI: 10.17188/1743644
title: Materials Data on Li2NbNi3O8 by Materials Project

description: 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
DOI: 10.17188/1743645
title: Materials Data on Al2CoO4 by Materials Project

description: 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
DOI: 10.17188/1743646
title: Materials Data on MgAlFeO4 by Materials Project

description: MgFeAlO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Mg–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.91 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+, one Fe3+, and two equivalent Al3+ atoms.
DOI: 10.17188/1743648
title: Materials Data on Mn3(O2F)2 by Materials Project

description: 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
DOI: 10.17188/1743649
title: Materials Data on Ba3LiIrRuO9 by Materials Project

description: LiBa3RuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.16 Å) and three longer (2.19 Å) Li–O bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent LiO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.94 Å) and three longer (2.95 Å) Ba–O bond lengths. In the second 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, a faceface with one IrO6 octahedra, faces with three equivalent LiO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent LiO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are three shorter (2.91 Å) and nine longer (2.94 Å) Ba–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 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 (1.89 Å) and three longer (2.09 Å) Ru–O bond length. Ir5+ is bonded to six O2- 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 RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (2.04 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru6+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ir5+ atom.