cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759414
title: Materials Data on Ca3UO6 by Materials Project

description: Ca3UO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of U–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one U6+ atom to form distorted corner-sharing OCa3U trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one U6+ atom to form distorted corner-sharing OCa3U tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one U6+ atom.
DOI: 10.17188/1759415
title: Materials Data on Na2TiSi4H2O13 by Materials Project

description: Na2TiSi4H2O13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.
DOI: 10.17188/1759417
title: Materials Data on Rb2ZrN2 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: 10.17188/1759418
title: Materials Data on MgCoF6 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: 10.17188/1759419
title: Materials Data on SrAl2(Si2O7)3 by Materials Project

description: SrAl2Si6O19O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one SrAl2Si6O19 framework. In the SrAl2Si6O19 framework, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sr, one Al, and one Si atom. In the second O site, O is bonded in a single-bond geometry to one Sr atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one Si atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1759420
title: Materials Data on Cs2KPrI6 by Materials Project

description: Cs2KPrI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent KI6 octahedra, and faces with four equivalent PrI6 octahedra. All Cs–I bond lengths are 4.62 Å. K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.40 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent KI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Pr3+ atom.
DOI: 10.17188/1759421
title: Materials Data on KGe by Materials Project

description: KGe crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. There are a spread of K–Ge bond distances ranging from 3.59–3.75 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are a spread of K–Ge bond distances ranging from 3.58–3.65 Å. Ge is bonded in a 10-coordinate geometry to seven K and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ge–Ge bond lengths.
DOI: 10.17188/1759422
title: Materials Data on ZrFe4Si by Materials Project

description: ZrFe4Si crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Fe and four equivalent Si atoms. All Zr–Fe bond lengths are 2.78 Å. All Zr–Si bond lengths are 2.90 Å. Fe is bonded to three equivalent Zr, six equivalent Fe, and three equivalent Si atoms to form a mixture of edge, corner, and face-sharing FeZr3Fe6Si3 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.40 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.78 Å. Si is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms.
DOI: 10.17188/1759423
title: Materials Data on CdCN2 by Materials Project

description: CdCN2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three hydrogen cyanide molecules and three CdN clusters. In each CdN cluster, Cd2+ is bonded in a distorted single-bond geometry to one N3- atom. The Cd–N bond length is 2.13 Å. N3- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1759424
title: Materials Data on K2YCl5 by Materials Project

description: K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1759426
title: Materials Data on BP4(SI)3 by Materials Project

description: BP4(SI)3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BP4(SI)3 clusters. B3- is bonded in a tetrahedral geometry to one P3+ and three I1- atoms. The B–P bond length is 1.97 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) B–I bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to one B3- and three S2- atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. The S–P bond length is 2.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one B3- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1759427
title: Materials Data on Ni2As2O7 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: 10.17188/1759428
title: Materials Data on K2TaAgI6 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: 10.17188/1759429
title: Materials Data on CsTmS2 by Materials Project

description: CsTmS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Tm3+ is bonded to six equivalent S2- atoms to form edge-sharing TmS6 octahedra. All Tm–S bond lengths are 2.75 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Tm3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCs3Tm3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1759430
title: Materials Data on Cu7Si2 by Materials Project

description: Cu7Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.14+ sites. In the first Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are three shorter (2.37 Å) and one longer (2.63 Å) Cu–Si bond lengths. In the second Cu+1.14+ site, Cu+1.14+ is bonded to three equivalent Cu+1.14+ and one Si4- atom to form corner-sharing CuCu3Si trigonal pyramids. All Cu–Cu bond lengths are 2.36 Å. The Cu–Si bond length is 2.37 Å. In the third Cu+1.14+ site, Cu+1.14+ is bonded in a 4-coordinate geometry to two Cu+1.14+ and three equivalent Si4- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) Cu–Cu bond lengths. All Cu–Si bond lengths are 2.58 Å. In the fourth Cu+1.14+ site, Cu+1.14+ is bonded in a 8-coordinate geometry to two equivalent Cu+1.14+ and six equivalent Si4- atoms. All Cu–Si bond lengths are 2.77 Å. Si4- is bonded in a 11-coordinate geometry to eleven Cu+1.14+ atoms.
DOI: 10.17188/1759431
title: Materials Data on YSn3 by Materials Project

description: YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Sn atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Y and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.
DOI: 10.17188/1759432
title: Materials Data on YbFeCu by Materials Project

description: YbFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are two shorter (3.02 Å) and four longer (3.06 Å) Yb–Fe bond lengths. There are four shorter (2.92 Å) and two longer (3.13 Å) Yb–Cu bond lengths. Fe is bonded to six equivalent Yb, two equivalent Fe, and four equivalent Cu atoms to form FeYb6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuYb6Fe4Cu2 cuboctahedra, corners with ten equivalent FeYb6Fe2Cu4 cuboctahedra, edges with six equivalent FeYb6Fe2Cu4 cuboctahedra, faces with six equivalent FeYb6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuYb6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Cu bond lengths are 2.59 Å. Cu is bonded to six equivalent Yb, four equivalent Fe, and two equivalent Cu atoms to form CuYb6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeYb6Fe2Cu4 cuboctahedra, corners with ten equivalent CuYb6Fe4Cu2 cuboctahedra, edges with six equivalent CuYb6Fe4Cu2 cuboctahedra, faces with six equivalent CuYb6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeYb6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.63 Å.
DOI: 10.17188/1759433
title: Materials Data on CrNi5(PO4)6 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: 10.17188/1759434
title: Materials Data on Mn3(Co10B3)2 by Materials Project

description: Mn3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra that share edges with twenty-four equivalent CoMnCo6B3 tetrahedra and faces with eight equivalent MnCo16 tetrahedra. All Mn–Co bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to sixteen Co atoms to form MnCo16 tetrahedra that share edges with six equivalent MnCo16 tetrahedra, edges with twelve equivalent CoMnCo6B3 tetrahedra, faces with four equivalent MnCo12 cuboctahedra, and faces with four equivalent CoMnCo6B3 tetrahedra. There are four shorter (2.31 Å) and twelve longer (2.85 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Mn, six equivalent Co, and three equivalent B atoms to form CoMnCo6B3 tetrahedra that share corners with three equivalent CoMnCo6B3 tetrahedra, edges with three equivalent MnCo12 cuboctahedra, edges with three equivalent MnCo16 tetrahedra, edges with three equivalent CoMnCo6B3 tetrahedra, a faceface with one MnCo16 tetrahedra, and faces with six equivalent CoMnCo6B3 tetrahedra. All Co–Co bond lengths are 2.56 Å. All Co–B bond lengths are 2.07 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three Mn, nine Co, and two equivalent B atoms. There are one shorter (2.40 Å) and four longer (2.46 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1759435
title: Materials Data on MnCo3 by Materials Project

description: Co3Mn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra that share corners with six equivalent MnCo12 cuboctahedra, corners with twelve equivalent CoMn4Co8 cuboctahedra, edges with eighteen equivalent CoMn4Co8 cuboctahedra, faces with eight equivalent MnCo12 cuboctahedra, and faces with twelve equivalent CoMn4Co8 cuboctahedra. There are six shorter (2.43 Å) and six longer (2.47 Å) Mn–Co bond lengths. Co is bonded to four equivalent Mn and eight equivalent Co atoms to form distorted CoMn4Co8 cuboctahedra that share corners with four equivalent MnCo12 cuboctahedra, corners with fourteen equivalent CoMn4Co8 cuboctahedra, edges with six equivalent MnCo12 cuboctahedra, edges with twelve equivalent CoMn4Co8 cuboctahedra, faces with four equivalent MnCo12 cuboctahedra, and faces with sixteen equivalent CoMn4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å.
DOI: 10.17188/1759437
title: Materials Data on CaV5O7 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: 10.17188/1759438
title: Materials Data on Ba2V4Cd3O15 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: 10.17188/1759439
title: Materials Data on Co(HO)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: 10.17188/1759440
title: Materials Data on Sc5Ir15C4 by Materials Project

description: Sc5Ir15C4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with four equivalent CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.79–3.06 Å. In the second Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.85–2.95 Å. In the third Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight equivalent CIr6 octahedra. There are eight shorter (2.88 Å) and four longer (2.89 Å) Sc–Ir bond lengths. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to four equivalent Sc and one C atom. The Ir–C bond length is 1.94 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Sc and two C atoms. There are one shorter (2.01 Å) and one longer (2.39 Å) Ir–C bond lengths. In the third Ir site, Ir is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ir–C bond lengths are 2.15 Å. In the fourth Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Sc atoms. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.08 Å. In the sixth Ir site, Ir is bonded in a distorted linear geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ir atoms to form distorted CIr6 octahedra that share corners with five CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second C site, C is bonded to six Ir atoms to form CIr6 octahedra that share corners with six CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°.