cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689381
title: Materials Data on FeH12C8S2(NO)2 by Materials Project

description: FeC8H12S2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeC8H12S2(NO)2 ribbon oriented in the (1, 0, 0) direction. Fe2+ is bonded in an octahedral geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Fe–N bond lengths are 2.10 Å. Both Fe–S bond lengths are 2.63 Å. Both Fe–O bond lengths are 2.24 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. The C–C bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted single-bond geometry to two C and one O2- atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.24 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Fe2+ and one C atom. O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C atom.
DOI: 10.17188/1689382
title: Materials Data on KBa2Cd2Sb3 by Materials Project

description: KBa2Cd2Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are two shorter (3.52 Å) and two longer (3.67 Å) K–Sb bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.96 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with five equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.70 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with five equivalent BaSb6 octahedra, corners with seven CdSb4 tetrahedra, and a faceface with one BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Cd–Sb bond distances ranging from 2.97–3.09 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with seven CdSb4 tetrahedra and edges with four equivalent BaSb6 octahedra. There are a spread of Cd–Sb bond distances ranging from 2.92–3.17 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five Ba2+ and three Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, three Ba2+, and three Cd2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to two equivalent K1+, four Ba2+, and two Cd2+ atoms.
DOI: 10.17188/1689383
title: Materials Data on V2Fe3(SiO4)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: 10.17188/1689384
title: Materials Data on CsK2AlBr6 by Materials Project

description: (K)2CsAlBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsAlBr6 framework. In the CsAlBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent AlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.36 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.52 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Al3+ atom.
DOI: 10.17188/1689385
title: Materials Data on Li2Cr(SiO3)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: 10.17188/1689386
title: Materials Data on UAlPt by Materials Project

description: UPtAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt atoms. There are four shorter (2.95 Å) and one longer (2.96 Å) U–Pt bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of U–Pt bond distances ranging from 2.94–2.97 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three Al atoms. All Pt–Al bond lengths are 2.72 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six Al atoms. There are four shorter (2.66 Å) and two longer (2.67 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra. In the second Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra.
DOI: 10.17188/1689387
title: Materials Data on Cr3(GaN2)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: 10.17188/1689388
title: Materials Data on SmFe3(BO3)4 by Materials Project

description: SmFe3(BO3)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.71 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.48 Å) and two longer (1.59 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Fe3+, and two equivalent B3+ atoms.
DOI: 10.17188/1689389
title: Materials Data on Th2Bi3 by Materials Project

description: (ThBi)2Bi crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one bismuth molecule and two bismuth;thorium molecules.
DOI: 10.17188/1689390
title: Materials Data on Hg by Materials Project

description: Hg is alpha-like structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Hg is bonded in a 6-coordinate geometry to six equivalent Hg atoms. There are four shorter (3.39 Å) and two longer (3.40 Å) Hg–Hg bond lengths.
DOI: 10.17188/1689391
title: Materials Data on Rb2AlAgCl6 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: 10.17188/1689392
title: Materials Data on Zr2PbO6 by Materials Project

description: Zr2PbO6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with six ZrO6 octahedra and a cornercorner with one PbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–46°. There are a spread of Zr–O bond distances ranging from 1.98–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, a cornercorner with one PbO4 trigonal pyramid, and an edgeedge with one PbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of Zr–O bond distances ranging from 1.98–2.37 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.61 Å. In the second Pb4+ site, Pb4+ is bonded to four O2- atoms to form PbO4 trigonal pyramids that share corners with four ZrO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Pb–O bond distances ranging from 2.09–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two equivalent Zr4+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Zr4+ and two equivalent Pb4+ atoms to form distorted corner-sharing OZr2Pb2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zr4+ and one Pb4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zr4+ and one Pb4+ atom.
DOI: 10.17188/1689393
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1689394
title: Materials Data on Zn2FeP2(H2O3)4 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: 10.17188/1689395
title: Materials Data on Li3MnV4O12 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: 10.17188/1689396
title: Materials Data on SnS2 by Materials Project

description: SnS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent S2- atoms to form edge-sharing SnS6 octahedra. All Sn–S bond lengths are 2.60 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1689397
title: Materials Data on CaSn2S5 by Materials Project

description: CaSn2S5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent SnS5 square pyramids and edges with two equivalent SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four equivalent SnS6 octahedra and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–S bond distances ranging from 2.48–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms.
DOI: 10.17188/1689398
title: Materials Data on KPO4 by Materials Project

description: KPO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.
DOI: 10.17188/1689399
title: Materials Data on AmSb2 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: 10.17188/1689400
title: Materials Data on CaNb2Ga2(CuO4)3 by Materials Project

description: CaNb2Ga2(CuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent NbO6 octahedra and faces with four equivalent GaO6 octahedra. There are two shorter (2.64 Å) and ten longer (2.66 Å) Ca–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ga–O bond distances ranging from 2.02–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Cu2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nb5+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1689401
title: Materials Data on Mn9Al2Si8(HO4)8 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: 10.17188/1689402
title: Materials Data on Dy2Cu(SiO3)4 by Materials Project

description: Dy2Cu(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.78 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom.
DOI: 10.17188/1689403
title: Materials Data on BaPr(CoO3)2 by Materials Project

description: PrBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent PrO12 cuboctahedra, faces with two equivalent PrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.93 Å. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share corners with four equivalent PrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent PrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.59–2.79 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.81–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1689405
title: Materials Data on Yb3(Si3Pd10)2 by Materials Project

description: Yb3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Yb–Pd bond lengths are 2.83 Å. In the second Yb site, Yb is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Yb–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Yb and three equivalent Si atoms to form a mixture of edge and corner-sharing PdYbSi3 tetrahedra. All Pd–Si bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Yb and two equivalent Si atoms. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1689406
title: Materials Data on EuIn4Ir by Materials Project

description: EuIrIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 5-coordinate geometry to two equivalent Ir and thirteen In atoms. Both Eu–Ir bond lengths are 3.47 Å. There are a spread of Eu–In bond distances ranging from 3.33–3.84 Å. Ir is bonded in a 7-coordinate geometry to two equivalent Eu and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.69–2.82 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Eu, three equivalent Ir, and one In atom. The In–In bond length is 3.20 Å. In the second In site, In is bonded in a 1-coordinate geometry to three equivalent Eu, one Ir, and four equivalent In atoms. All In–In bond lengths are 3.16 Å. In the third In site, In is bonded in a distorted q6 geometry to four equivalent Eu and six In atoms.