cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741493
title: Materials Data on Lu3Fe2Si3 by Materials Project

description: Lu3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to four equivalent Fe and five Si atoms. All Lu–Fe bond lengths are 3.12 Å. There are a spread of Lu–Si bond distances ranging from 2.81–3.18 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.03 Å. There are a spread of Lu–Si bond distances ranging from 2.88–3.25 Å. Fe is bonded in a 10-coordinate geometry to six Lu and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Lu and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Lu, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.70 Å.
DOI: 10.17188/1741494
title: Materials Data on KCrH18N6(ClO2)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: 10.17188/1741495
title: Materials Data on PrClO2 by Materials Project

description: PrO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.70 Å. There are two shorter (2.90 Å) and one longer (3.03 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Pr and two equivalent O atoms. Both O–O bond lengths are 1.95 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.
DOI: 10.17188/1741496
title: Materials Data on Li3V3P8O29 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: 10.17188/1741497
title: Materials Data on V4CuNiO12 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: 10.17188/1741498
title: Materials Data on Cs2RbScBr6 by Materials Project

description: Cs2RbScBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent RbBr6 octahedra, and faces with four equivalent ScBr6 octahedra. All Cs–Br bond lengths are 4.22 Å. Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. Sc3+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent RbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Sc3+ atom.
DOI: 10.17188/1741500
title: Materials Data on NdAgSn by Materials Project

description: NdAgSn is Tungsten boride-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.43 Å) Nd–Ag bond lengths. There are three shorter (3.28 Å) and three longer (3.77 Å) Nd–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Nd, three equivalent Ag, and one Sn atom. All Ag–Ag bond lengths are 2.84 Å. The Ag–Sn bond length is 3.34 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd, one Ag, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.94 Å.
DOI: 10.17188/1741502
title: Materials Data on Ag3PO4 by Materials Project

description: Ag3PO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.57 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1741503
title: Materials Data on FeMo2H7O11 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: 10.17188/1741504
title: Materials Data on Ta4CoTe4 by Materials Project

description: Ta4CoTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CoTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.61 Å. There are two shorter (2.87 Å) and two longer (2.94 Å) Ta–Te bond lengths. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.62 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Co and four Te atoms. Both Ta–Co bond lengths are 2.60 Å. There are a spread of Ta–Te bond distances ranging from 2.86–2.93 Å. Co is bonded in a 10-coordinate geometry to eight Ta and two equivalent Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1741505
title: Materials Data on TmInPt2 by Materials Project

description: TmPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Tm–Pt bond lengths are 2.92 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Tm3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.92 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1741506
title: Materials Data on Sr2Ca14Mn14Al2O41 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: 10.17188/1741507
title: Materials Data on La4CI6N by Materials Project

description: La4CNI6 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent I1- atoms. Both La–N bond lengths are 2.35 Å. All La–I bond lengths are 3.53 Å. In the second La3+ site, La3+ is bonded in a distorted octahedral geometry to one C3- and five I1- atoms. The La–C bond length is 2.37 Å. There are four shorter (3.26 Å) and one longer (3.54 Å) La–I bond lengths. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to two equivalent C3-, one N3-, and four I1- atoms. Both La–C bond lengths are 2.72 Å. The La–N bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.24–3.45 Å. C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.42 Å. N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1741508
title: Materials Data on UGa5Ru by Materials Project

description: URuGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) U–Ga bond lengths. Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight equivalent Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Ru, and two equivalent Ga atoms.
DOI: 10.17188/1741509
title: Materials Data on CeU4C5 by Materials Project

description: U4CeC5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form UC6 octahedra that share corners with six UC6 octahedra, edges with four equivalent CeC6 octahedra, and edges with eight UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of U–C bond distances ranging from 2.47–2.50 Å. In the second U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form UC6 octahedra that share a cornercorner with one CeC6 octahedra, corners with five UC6 octahedra, and edges with twelve UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–C bond distances ranging from 2.37–2.50 Å. Ce3+ is bonded to six C4- atoms to form CeC6 octahedra that share corners with two equivalent UC6 octahedra, corners with four equivalent CeC6 octahedra, edges with four equivalent CeC6 octahedra, and edges with eight equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.50 Å) and two longer (2.61 Å) Ce–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six U+4.25+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to five U+4.25+ and one Ce3+ atom to form a mixture of edge and corner-sharing CCeU5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third C4- site, C4- is bonded to two equivalent U+4.25+ and four equivalent Ce3+ atoms to form CCe4U2 octahedra that share corners with six CU6 octahedra and edges with twelve CCeU5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C4- site, C4- is bonded to two equivalent U+4.25+ and four equivalent Ce3+ atoms to form CCe4U2 octahedra that share corners with six CU6 octahedra and edges with twelve CCe4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both C–U bond lengths are 2.47 Å. All C–Ce bond lengths are 2.50 Å.
DOI: 10.17188/1741510
title: Materials Data on In3Pd by Materials Project

description: PdIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent In atoms to form PdIn12 cuboctahedra that share corners with twelve equivalent PdIn12 cuboctahedra, edges with twenty-four equivalent InIn8Pd4 cuboctahedra, faces with six equivalent PdIn12 cuboctahedra, and faces with twelve equivalent InIn8Pd4 cuboctahedra. All Pd–In bond lengths are 3.16 Å. In is bonded to four equivalent Pd and eight equivalent In atoms to form distorted InIn8Pd4 cuboctahedra that share corners with twelve equivalent InIn8Pd4 cuboctahedra, edges with eight equivalent PdIn12 cuboctahedra, edges with sixteen equivalent InIn8Pd4 cuboctahedra, faces with four equivalent PdIn12 cuboctahedra, and faces with fourteen equivalent InIn8Pd4 cuboctahedra. All In–In bond lengths are 3.16 Å.
DOI: 10.17188/1741511
title: Materials Data on TmGaNi by Materials Project

description: TmNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Tm–Ni bond distances ranging from 2.79–3.23 Å. There are a spread of Tm–Ga bond distances ranging from 2.98–3.07 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.63 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.
DOI: 10.17188/1741512
title: Materials Data on Cs3Sb5S9 by Materials Project

description: Cs3Sb5S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.93 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.61–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.77–2.81 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SCs4Sb2 octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.
DOI: 10.17188/1741513
title: Materials Data on Sb(Cl2O)3 by Materials Project

description: (SbCl6)2(O2)3 is Modderite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trioxidane molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.41 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1741516
title: Materials Data on SrH6(CO3)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: 10.17188/1741517
title: Materials Data on Gd6CoCl10 by Materials Project

description: Gd6CoCl10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to one Co and five Cl atoms to form a mixture of edge and corner-sharing GdCoCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Gd–Co bond length is 2.54 Å. There are a spread of Gd–Cl bond distances ranging from 2.80–2.98 Å. In the second Gd site, Gd is bonded to one Co and five Cl atoms to form a mixture of edge and corner-sharing GdCoCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Gd–Co bond length is 2.70 Å. There are a spread of Gd–Cl bond distances ranging from 2.71–3.00 Å. In the third Gd site, Gd is bonded to one Co and five Cl atoms to form a mixture of edge and corner-sharing GdCoCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Gd–Co bond length is 2.71 Å. There are a spread of Gd–Cl bond distances ranging from 2.70–2.96 Å. Co is bonded in an octahedral geometry to six Gd atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a T-shaped geometry to three Gd atoms. In the second Cl site, Cl is bonded in a see-saw-like geometry to four Gd atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Gd atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to three Gd atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two Gd atoms.
DOI: 10.17188/1741518
title: Materials Data on TiNbW2 by Materials Project

description: TiNbW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiNbW2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent W atoms. Both Ti–W bond lengths are 2.30 Å. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.29 Å. W is bonded in a linear geometry to one Ti and one Nb atom.
DOI: 10.17188/1741519
title: Materials Data on V3AsN by Materials Project

description: V3AsN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both V–As bond lengths are 2.56 Å. Both V–N bond lengths are 1.94 Å. In the second V2+ site, V2+ is bonded in a distorted water-like geometry to three equivalent As3- and two equivalent N3- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) V–As bond lengths. Both V–N bond lengths are 2.04 Å. As3- is bonded in a 8-coordinate geometry to eight V2+ atoms. N3- is bonded to six V2+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 27°.
DOI: 10.17188/1741520
title: Materials Data on CoSn3F6 by Materials Project

description: Co(SnF2)3 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one cobalt molecule and three tin(ii) fluoride molecules.
DOI: 10.17188/1741521
title: Materials Data on TaPRu by Materials Project

description: TaRuP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to six equivalent Ru and five equivalent P atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–2.93 Å. There are a spread of Ta–P bond distances ranging from 2.64–2.72 Å. Ru is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Ru, and four equivalent P atoms. Both Ru–Ru bond lengths are 2.78 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.43 Å. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Ru atoms.
DOI: 10.17188/1741522
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with eight CeCe12 cuboctahedra, and faces with twelve equivalent MgCe3Mg9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.26 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.25–3.44 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with seven equivalent MgCe3Mg9 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.44 Å) Ce–Ce bond lengths.