cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676295
title: Materials Data on CeCoGe2Ru by Materials Project

description: CeRuCoGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ru, four equivalent Co, and eight equivalent Ge atoms. All Ce–Ru bond lengths are 3.29 Å. All Ce–Co bond lengths are 3.29 Å. All Ce–Ge bond lengths are 3.22 Å. Ru is bonded to four equivalent Ce, four equivalent Co, and four equivalent Ge atoms to form distorted RuCe4Co4Ge4 cuboctahedra that share corners with four equivalent CoCe4Ge4Ru4 cuboctahedra, corners with twelve equivalent RuCe4Co4Ge4 cuboctahedra, edges with two equivalent CoCe4Ge4Ru4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Ru–Co bond lengths are 2.93 Å. All Ru–Ge bond lengths are 2.41 Å. Co is bonded to four equivalent Ce, four equivalent Ru, and four equivalent Ge atoms to form distorted CoCe4Ge4Ru4 cuboctahedra that share corners with four equivalent RuCe4Co4Ge4 cuboctahedra, corners with twelve equivalent CoCe4Ge4Ru4 cuboctahedra, edges with two equivalent RuCe4Co4Ge4 cuboctahedra, faces with four equivalent RuCe4Co4Ge4 cuboctahedra, and faces with four equivalent CoCe4Ge4Ru4 cuboctahedra. All Co–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.65 Å.
DOI: 10.17188/1676297
title: Materials Data on Ac2IrRh by Materials Project

description: Ac2IrRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Ac–Ir bond lengths are 3.22 Å. All Ac–Rh bond lengths are 3.22 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1676298
title: Materials Data on WN2(OF4)2 by Materials Project

description: WF8(NO)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four WF8 clusters. In each WF8 cluster, W6+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of W–F bond distances ranging from 1.95–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one W6+ atom.
DOI: 10.17188/1676299
title: Materials Data on NaSc(NF3)2 by Materials Project

description: NaScF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaScF6 framework. In the NaScF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.27 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to one Na1+ and one Sc3+ atom.
DOI: 10.17188/1676300
title: Materials Data on H3CCl by Materials Project

description: CH3Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chloromethane molecules. C2- is bonded in a tetrahedral geometry to three H1+ and one Cl1- atom. All C–H bond lengths are 1.10 Å. The C–Cl bond length is 1.79 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Cl1- is bonded in a single-bond geometry to one C2- atom.
DOI: 10.17188/1676301
title: Materials Data on VSO5 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: 10.17188/1676302
title: Materials Data on K2CoH4(I2O7)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: 10.17188/1676303
title: Materials Data on LaH2SNO7 by Materials Project

description: LaNH2SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.66 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 1.45–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom.
DOI: 10.17188/1676304
title: Materials Data on SmH4I3O11 by Materials Project

description: SmH2O10I3H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one SmH2O10I3 sheet oriented in the (0, 1, 0) direction. In the SmH2O10I3 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.47 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1676305
title: Materials Data on MgMnPO5 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: 10.17188/1676306
title: Materials Data on HfPbO3 by Materials Project

description: PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to five O2- atoms to form corner-sharing HfO5 square pyramids. There are a spread of Hf–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1676307
title: Materials Data on SrMg14B by Materials Project

description: SrMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are six shorter (3.21 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with six MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.39 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.30 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.29 Å. The Mg–B bond length is 2.97 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, and faces with five MgSr2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1676308
title: Materials Data on Mg by Materials Project

description: Mg is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg atoms to form a mixture of edge and corner-sharing MgMg8 hexagonal bipyramids. There are six shorter (3.06 Å) and two longer (3.16 Å) Mg–Mg bond lengths.
DOI: 10.17188/1676309
title: Materials Data on MnFeCo(PO4)3 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: 10.17188/1676310
title: Materials Data on NaCNO by Materials Project

description: NaNCO crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two NaNCO ribbons oriented in the (0, 0, 1) direction. Na1+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The Na–N bond length is 2.24 Å. The Na–O bond length is 2.19 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a water-like geometry to one Na1+ and one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom.
DOI: 10.17188/1676311
title: Materials Data on NdAlAu by Materials Project

description: NdAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of Nd–Au bond distances ranging from 3.11–3.48 Å. There are a spread of Nd–Al bond distances ranging from 3.20–3.47 Å. Au is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.68–2.81 Å. Al is bonded in a 4-coordinate geometry to six equivalent Nd and four equivalent Au atoms.
DOI: 10.17188/1676312
title: Materials Data on Ti2VRe by Materials Project

description: Ti2VRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2VRe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one V and one Re atom. The Ti–V bond length is 2.71 Å. The Ti–Re bond length is 2.21 Å. V is bonded in a linear geometry to two equivalent Ti atoms. Re is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1676314
title: Materials Data on Ba4NaGa2B8(ClO6)3 by Materials Project

description: NaBa4Ga2B8(O6Cl)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.62 Å. The Na–Cl bond length is 2.71 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.45 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaClO4 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing ClBa4 tetrahedra.
DOI: 10.17188/1676315
title: Materials Data on Ta2B2Os by Materials Project

description: Ta2OsB2 is Tungsten boride-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ta4+ is bonded in a 10-coordinate geometry to four equivalent Os2- and six equivalent B3- atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Ta–Os bond lengths. There are a spread of Ta–B bond distances ranging from 2.42–2.49 Å. Os2- is bonded in a 12-coordinate geometry to eight equivalent Ta4+ and four equivalent B3- atoms. All Os–B bond lengths are 2.39 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Ta4+, two equivalent Os2-, and one B3- atom. The B–B bond length is 1.90 Å.
DOI: 10.17188/1676316
title: Materials Data on Tc2GeAs by Materials Project

description: Tc2GeAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2GeAs ribbons oriented in the (1, 0, 0) direction. Tc+0.50- is bonded in a linear geometry to one Ge4+ and one As3- atom. The Tc–Ge bond length is 2.38 Å. The Tc–As bond length is 2.33 Å. Ge4+ is bonded in a linear geometry to two equivalent Tc+0.50- atoms. As3- is bonded in a linear geometry to two equivalent Tc+0.50- atoms.
DOI: 10.17188/1676317
title: Materials Data on ScMoN3 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: 10.17188/1676318
title: Materials Data on Nd6Mo10O39 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: 10.17188/1676319
title: Materials Data on LiCa11Sb9 by Materials Project

description: LiCa11Sb9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.56- atoms to form LiSb4 tetrahedra that share corners with eight equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, edges with four equivalent CaSb7 pentagonal bipyramids, and an edgeedge with one LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are two shorter (2.83 Å) and two longer (2.93 Å) Li–Sb bond lengths. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.56- atoms to form distorted CaSb6 octahedra that share corners with four equivalent CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, corners with two equivalent LiSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–Sb bond distances ranging from 3.10–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a see-saw-like geometry to four Sb+2.56- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Ca–Sb bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.12–3.53 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven Sb+2.56- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent CaSb7 pentagonal bipyramids, a cornercorner with one LiSb4 tetrahedra, edges with two equivalent CaSb7 pentagonal bipyramids, an edgeedge with one LiSb4 tetrahedra, faces with three equivalent CaSb6 octahedra, and faces with four equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ca–Sb bond distances ranging from 3.13–3.68 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.56- atoms. There are a spread of Ca–Sb bond distances ranging from 3.15–3.79 Å. There are six inequivalent Sb+2.56- sites. In the first Sb+2.56- site, Sb+2.56- is bonded in a 2-coordinate geometry to eight Ca2+ and one Sb+2.56- atom. The Sb–Sb bond length is 2.95 Å. In the second Sb+2.56- site, Sb+2.56- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.56- site, Sb+2.56- is bonded in a 6-coordinate geometry to two equivalent Li1+ and five Ca2+ atoms. In the fourth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to one Li1+ and eight Ca2+ atoms. In the fifth Sb+2.56- site, Sb+2.56- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the sixth Sb+2.56- site, Sb+2.56- is bonded in a 9-coordinate geometry to eight Ca2+ and one Sb+2.56- atom.
DOI: 10.17188/1676320
title: Materials Data on Ti11Fe13O36 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: 10.17188/1676321
title: Materials Data on Ba2LaIrO6 by Materials Project

description: Ba2LaIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent LaO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.07 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 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 La–O bond lengths are 2.34 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one La3+, and one Ir5+ atom.