cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652348
title: Materials Data on SrHg8 by Materials Project

description: SrHg8 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to fourteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.67–3.88 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to sixteen Hg atoms. There are a spread of Sr–Hg bond distances ranging from 3.42–3.99 Å. There are sixteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.01–3.36 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Sr and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.31 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.27 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the fifth Hg site, Hg is bonded in a 5-coordinate geometry to seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.37 Å. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. Both Hg–Hg bond lengths are 3.28 Å. In the seventh Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and five Hg atoms. There are one shorter (3.00 Å) and two longer (3.29 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to six Hg atoms. There are two shorter (3.31 Å) and two longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a 8-coordinate geometry to three Sr and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.95–3.19 Å. In the eleventh Hg site, Hg is bonded in a 1-coordinate geometry to one Sr and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.03–3.20 Å. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. The Hg–Hg bond length is 3.33 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Sr and seven Hg atoms. The Hg–Hg bond length is 3.00 Å. In the fourteenth Hg site, Hg is bonded in a 2-coordinate geometry to nine Hg atoms. In the fifteenth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Sr and eight Hg atoms. In the sixteenth Hg site, Hg is bonded in a 6-coordinate geometry to three Sr and three Hg atoms.
DOI: 10.17188/1652349
title: Materials Data on TiVO3 by Materials Project

description: VTiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ti–O bond lengths. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.11 Å) and three longer (2.14 Å) V–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two equivalent V2+ atoms.
DOI: 10.17188/1652352
title: Materials Data on TbGe5 by Materials Project

description: TbGe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to fourteen Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.09–3.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Tb and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.90 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb and eight equivalent Ge atoms.
DOI: 10.17188/1652353
title: Materials Data on BiCO3 by Materials Project

description: CBiO3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two CBiO3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom.
DOI: 10.17188/1652354
title: Materials Data on NaSnRh2 by Materials Project

description: NaRh2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaRh2Sn ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Rh atoms. Both Na–Rh bond lengths are 2.86 Å. Rh is bonded in a linear geometry to one Na and one Sn atom. The Rh–Sn bond length is 2.42 Å. Sn is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1652355
title: Materials Data on CaTiH6(OF3)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: 10.17188/1652356
title: Materials Data on Ho2Sn5Rh3 by Materials Project

description: Ho2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Ho–Rh bond lengths are 3.27 Å. There are a spread of Ho–Sn bond distances ranging from 3.15–3.20 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Ho–Rh bond distances ranging from 2.87–3.35 Å. There are a spread of Ho–Sn bond distances ranging from 3.14–3.37 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ho and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ho and three equivalent Rh atoms.
DOI: 10.17188/1652357
title: Materials Data on CoNiS4 by Materials Project

description: CoNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. All Co–S bond lengths are 2.31 Å. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ni–S bond distances ranging from 2.35–2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+, two equivalent Ni4+, and one S2- atom to form distorted SCoNi2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded to two equivalent Co4+, one Ni4+, and one S2- atom to form distorted SCo2NiS tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoNi2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–79°. The S–S bond length is 2.15 Å.
DOI: 10.17188/1652358
title: Materials Data on Li2CrP2O7 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: 10.17188/1652359
title: Materials Data on KNaMg2F6 by Materials Project

description: KNaMg2F6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with four equivalent KF12 cuboctahedra, corners with eight equivalent NaF12 cuboctahedra, faces with two equivalent NaF12 cuboctahedra, faces with four equivalent KF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. There are four shorter (2.83 Å) and eight longer (2.87 Å) K–F bond lengths. Na1+ is bonded to twelve F1- atoms to form NaF12 cuboctahedra that share corners with four equivalent NaF12 cuboctahedra, corners with eight equivalent KF12 cuboctahedra, faces with two equivalent KF12 cuboctahedra, faces with four equivalent NaF12 cuboctahedra, and faces with eight equivalent MgF6 octahedra. There are eight shorter (2.79 Å) and four longer (2.83 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra, faces with four equivalent KF12 cuboctahedra, and faces with four equivalent NaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–F bond distances ranging from 1.97–2.03 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mg2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1652361
title: Materials Data on Li4MnCr3O8 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: 10.17188/1652362
title: Materials Data on La3Tm2(GaO4)3 by Materials Project

description: Tm2La3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Tm–O bond lengths are 2.22 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.63 Å) La–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Tm3+, two equivalent La3+, and one Ga3+ atom.
DOI: 10.17188/1652363
title: Materials Data on BiRhSe by Materials Project

description: RhBiSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded to three equivalent Bi and three equivalent Se atoms to form RhBi3Se3 octahedra that share corners with twelve equivalent RhBi3Se3 octahedra, corners with three equivalent BiRh3Se trigonal pyramids, and corners with three equivalent SeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Rh–Bi bond lengths are 2.72 Å. All Rh–Se bond lengths are 2.57 Å. Bi is bonded to three equivalent Rh and one Se atom to form distorted BiRh3Se trigonal pyramids that share corners with three equivalent RhBi3Se3 octahedra, corners with six equivalent BiRh3Se trigonal pyramids, and corners with nine equivalent SeBiRh3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.77 Å. Se is bonded to three equivalent Rh and one Bi atom to form SeBiRh3 trigonal pyramids that share corners with three equivalent RhBi3Se3 octahedra, corners with six equivalent SeBiRh3 trigonal pyramids, and corners with nine equivalent BiRh3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
DOI: 10.17188/1652364
title: Materials Data on LaYbPd2 by Materials Project

description: YbLaPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.11 Å. La is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All La–Pd bond lengths are 3.11 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent La atoms.
DOI: 10.17188/1652365
title: Materials Data on CaCuAsO5 by Materials Project

description: CaCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. Cu3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1652366
title: Materials Data on K2NaSmCl6 by Materials Project

description: K2NaSmCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent SmCl6 octahedra. All K–Cl bond lengths are 3.84 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.69 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Sm3+ atom.
DOI: 10.17188/1652367
title: Materials Data on SrB8O15 by Materials Project

description: SrB8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.78 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two B atoms.
DOI: 10.17188/1652368
title: Materials Data on SmAlFe by Materials Project

description: SmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) Sm–Sm bond lengths. There are a spread of Sm–Fe bond distances ranging from 3.08–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.19–3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. The Sm–Sm bond length is 3.13 Å. There are a spread of Sm–Fe bond distances ranging from 3.12–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.26 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm and six Al atoms to form FeSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Fe4 cuboctahedra, corners with fourteen FeSm6Al6 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with four equivalent FeSm6Al2Fe4 cuboctahedra, and faces with fourteen AlSm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.78 Å. In the second Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al6 cuboctahedra, corners with ten AlSm6Al2Fe4 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with ten FeSm6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.90 Å. Both Fe–Al bond lengths are 2.66 Å. In the third Fe site, Fe is bonded to six Sm, four equivalent Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with six FeSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Fe4 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with eight equivalent FeSm6Al2Fe4 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted AlSm6Al2Fe4 cuboctahedra that share corners with four equivalent AlSm6Al4Fe2 cuboctahedra, corners with eight FeSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Fe4 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with twelve FeSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form distorted AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Al2Fe4 cuboctahedra, corners with ten FeSm6Al2Fe4 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths.