cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746402
title: Materials Data on TeCN2 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: 10.17188/1746403
title: Materials Data on Ni10SbP3 by Materials Project

description: Ni10SbP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3- and two equivalent P3- atoms. Both Ni–Sb bond lengths are 2.88 Å. Both Ni–P bond lengths are 2.25 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of distorted corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.60 Å. There are two shorter (2.20 Å) and one longer (2.31 Å) Ni–P bond lengths. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.53 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.59 Å. There are two shorter (2.27 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.43 Å. All Ni–P bond lengths are 2.36 Å. In the seventh Ni+1.20+ site, Ni+1.20+ is bonded in a 2-coordinate geometry to two Sb3- and two equivalent P3- atoms. There are one shorter (2.63 Å) and one longer (3.04 Å) Ni–Sb bond lengths. Both Ni–P bond lengths are 2.29 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve Ni+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to fourteen Ni+1.20+ atoms. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.20+ atoms.
DOI: 10.17188/1746405
title: Materials Data on LiHo2In by Materials Project

description: LiHo2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. All Li–Ho bond lengths are 3.21 Å. Ho is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms. All Ho–In bond lengths are 3.21 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1746406
title: Materials Data on Fe(CoO3)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: 10.17188/1746407
title: Materials Data on NaFe(SO4)2 by Materials Project

description: NaFe(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.66 Å) Na–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Fe–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom.
DOI: 10.17188/1746408
title: Materials Data on CaZn2(PO5)2 by Materials Project

description: CaZn2(PO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1746409
title: Materials Data on Li3Cr(PO3)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: 10.17188/1746410
title: Materials Data on Sr2La2CrNiO8 by Materials Project

description: Sr2La2CrNiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. There are two inequivalent La3+ sites. In the first 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 2.31–2.78 Å. 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 2.40–2.79 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–O bond distances ranging from 1.97–2.17 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ni–O bond distances ranging from 1.92–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Cr4+, and one Ni2+ atom to form a mixture of distorted corner, edge, and face-sharing OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni2+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSr2La3Ni octahedra, edges with eight OSr3La2Cr octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Cr4+ atom to form distorted OSr3La2Cr octahedra that share corners with seventeen OSr3La2Cr octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Cr4+ atom to form distorted OSr2La3Cr octahedra that share corners with seventeen OSr3La2Cr octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Ni2+ atom to form distorted OSr3La2Ni octahedra that share corners with seventeen OSr2La3Ni octahedra, edges with eight OSr2La3Ni octahedra, and faces with four equivalent OSr2La2CrNi octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1746411
title: Materials Data on NiS2(NO7)2 by Materials Project

description: NiO6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur trioxide molecules, and two NiO6 clusters. In each NiO6 cluster, Ni is bonded in a distorted rectangular see-saw-like geometry to four O atoms. All Ni–O bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ni and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.39 Å. In the third O site, O is bonded in an L-shaped geometry to one Ni and one O atom.
DOI: 10.17188/1746412
title: Materials Data on LiYb(MoO4)2 by Materials Project

description: LiYb(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Li–O bond lengths. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.42 Å) Yb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Yb3+, and one Mo6+ atom.
DOI: 10.17188/1746413
title: Materials Data on YbTa5Ag2O15 by Materials Project

description: YbTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb3+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share faces with two equivalent YbO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.62 Å) and eight longer (2.69 Å) Yb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent YbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.67–3.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Yb3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1746414
title: Materials Data on V4O7 by Materials Project

description: V4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.83 Å. In the second V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing VO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.94 Å) V–O bond length. In the third V+3.50+ site, V+3.50+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.78–1.96 Å. In the fourth V+3.50+ site, V+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.89 Å) V–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.50+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two equivalent V+3.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.50+ atoms.
DOI: 10.17188/1746415
title: Materials Data on LiCoPO4 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: 10.17188/1746417
title: Materials Data on ScCr2Ag(H2O5)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: 10.17188/1746418
title: Materials Data on Na2P2H12O11F2 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: 10.17188/1746419
title: Materials Data on SmEr3Fe34 by Materials Project

description: Er3SmFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.18 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.24 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.
DOI: 10.17188/1746420
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with eight TiMg2Ti10 cuboctahedra, corners with ten MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with four equivalent TiMg6Ti6 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.27 Å. Both Mg–Ti bond lengths are 3.19 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight TiMg2Ti10 cuboctahedra, corners with ten MgMg10Ti2 cuboctahedra, edges with six MgMg10Ti2 cuboctahedra, edges with twelve TiMg2Ti10 cuboctahedra, faces with eight TiMg2Ti10 cuboctahedra, and faces with twelve MgMg10Ti2 cuboctahedra. Both Mg–Mg bond lengths are 2.96 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eight MgMg10Ti2 cuboctahedra, corners with ten TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with four equivalent MgMg6Ti6 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.96 Å. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eight MgMg10Ti2 cuboctahedra, corners with ten TiMg2Ti10 cuboctahedra, edges with six TiMg2Ti10 cuboctahedra, edges with twelve MgMg10Ti2 cuboctahedra, faces with eight MgMg10Ti2 cuboctahedra, and faces with twelve TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.96 Å.
DOI: 10.17188/1746421
title: Materials Data on ZnAg by Materials Project

description: AgZn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted AgZn6Ag6 cuboctahedra that share corners with eighteen equivalent AgZn6Ag6 cuboctahedra, edges with six equivalent AgZn6Ag6 cuboctahedra, edges with twelve equivalent ZnZn6Ag6 cuboctahedra, faces with eight equivalent AgZn6Ag6 cuboctahedra, and faces with twelve equivalent ZnZn6Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.91 Å. All Ag–Zn bond lengths are 2.81 Å. Zn is bonded to six equivalent Ag and six equivalent Zn atoms to form distorted ZnZn6Ag6 cuboctahedra that share corners with eighteen equivalent ZnZn6Ag6 cuboctahedra, edges with six equivalent ZnZn6Ag6 cuboctahedra, edges with twelve equivalent AgZn6Ag6 cuboctahedra, faces with eight equivalent ZnZn6Ag6 cuboctahedra, and faces with twelve equivalent AgZn6Ag6 cuboctahedra. All Zn–Zn bond lengths are 2.91 Å.
DOI: 10.17188/1746422
title: Materials Data on Nb5Ir7 by Materials Project

description: Nb5Ir7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to nine Ir atoms. There are a spread of Nb–Ir bond distances ranging from 2.72–2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to eight Ir atoms. There are a spread of Nb–Ir bond distances ranging from 2.77–2.84 Å. In the third Nb site, Nb is bonded to eight Ir atoms to form distorted NbIr8 cuboctahedra that share corners with four equivalent NbIr8 cuboctahedra, corners with four equivalent IrNb6Ir6 cuboctahedra, edges with two equivalent NbIr8 cuboctahedra, and faces with two equivalent NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.78–2.86 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to eight Nb atoms. In the second Ir site, Ir is bonded to four equivalent Nb and two equivalent Ir atoms to form a mixture of distorted edge and corner-sharing IrNb4Ir2 cuboctahedra. Both Ir–Ir bond lengths are 2.78 Å. In the third Ir site, Ir is bonded to six Nb and six Ir atoms to form distorted IrNb6Ir6 cuboctahedra that share corners with two equivalent NbIr8 cuboctahedra, corners with ten IrNb4Ir2 cuboctahedra, edges with eight IrNb4Ir2 cuboctahedra, and faces with seven IrNb8Ir cuboctahedra. There are two shorter (2.78 Å) and three longer (2.85 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to eight Nb and one Ir atom to form distorted IrNb8Ir cuboctahedra that share corners with nine IrNb8Ir cuboctahedra, edges with six IrNb4Ir2 cuboctahedra, and faces with six IrNb8Ir cuboctahedra. In the fifth Ir site, Ir is bonded in a distorted water-like geometry to two equivalent Nb and four equivalent Ir atoms.