cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709594
title: Materials Data on Li4Mn3CoO8 by Materials Project

description: Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.15–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.52 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.38 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (1.97 Å) and two longer (2.32 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (1.99 Å) and two longer (2.16 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.67+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.67+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1709595
title: Materials Data on CoNi by Materials Project

description: CoNi is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Co–Co bond lengths are 2.41 Å. All Co–Ni bond lengths are 2.42 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.41 Å.
DOI: 10.17188/1709596
title: Materials Data on Ba2YMn3O8 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: 10.17188/1709597
title: Materials Data on NaBO7 by Materials Project

description: NaBO5O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one NaBO5 sheet oriented in the (-1, 1, 0) direction. In the NaBO5 sheet, there are two inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.65 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are two shorter (2.14 Å) and two longer (2.64 Å) Na–O bond lengths. B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.30–1.43 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a water-like geometry to one Na and one B atom.
DOI: 10.17188/1709598
title: Materials Data on Al(NF3)4 by Materials Project

description: Al(NF3)4 is Ammonia-derived structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight aluminum molecules and thirty-two nitrogen trifluoride molecules.
DOI: 10.17188/1709599
title: Materials Data on YB4W3 by Materials Project

description: YW3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Y–B bond distances ranging from 2.64–2.95 Å. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.37–2.51 Å. In the second W3+ site, W3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are two shorter (2.32 Å) and four longer (2.33 Å) W–B bond lengths. In the third W3+ site, W3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.25–2.51 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+, six W3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Y3+, five W3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.76 Å. In the third B3- site, B3- is bonded in a 8-coordinate geometry to four equivalent Y3+, two equivalent W3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven W3+ and two equivalent B3- atoms.
DOI: 10.17188/1709601
title: Materials Data on Ti3V2O9 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: 10.17188/1709602
title: Materials Data on Li7Cr7P6(O8F)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1709603
title: Materials Data on Co3(O2F)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: 10.17188/1709604
title: Materials Data on TmMgAu by Materials Project

description: MgTmAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing MgAu4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.90 Å) Mg–Au bond lengths. Tm is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.06 Å) and one longer (3.10 Å) Tm–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.
DOI: 10.17188/1709605
title: Materials Data on NiH12(BrO6)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: 10.17188/1709606
title: Materials Data on Al11Cr4 by Materials Project

description: Al11Cr4 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.47–2.88 Å. In the second Cr site, Cr is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.78 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Cr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.92 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four Cr and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.96 Å. In the third Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted edge-sharing AlAl10Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.90 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.08 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Cr and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.73 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Cr and six Al atoms.
DOI: 10.17188/1709607
title: Materials Data on Bi(MoO5)2 by Materials Project

description: Bi(MoO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mo and one Bi atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Mo and one Bi atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one Bi atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Bi atom.
DOI: 10.17188/1709608
title: Materials Data on Cs2InAuBr6 by Materials Project

description: Cs2AuInBr6 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 AuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Au1+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.83 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.77 Å. Br1- is bonded to four equivalent Cs1+, one Au1+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1709609
title: Materials Data on K2ErAuCl6 by Materials Project

description: K2ErAuCl6 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 ErCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.78 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Er3+, and one Au1+ atom.
DOI: 10.17188/1709610
title: Materials Data on MgScMoS4 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: 10.17188/1709611
title: Materials Data on Cd3Ga3N5 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: 10.17188/1709612
title: Materials Data on MnAgO4 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: 10.17188/1709613
title: Materials Data on TiFe(PO4)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: 10.17188/1709614
title: Materials Data on RhBr by Materials Project

description: RhBr is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Rh is bonded in a rectangular see-saw-like geometry to four equivalent Br atoms. There are one shorter (2.43 Å) and three longer (2.53 Å) Rh–Br bond lengths. Br is bonded in a rectangular see-saw-like geometry to four equivalent Rh atoms.
DOI: 10.17188/1709615
title: Materials Data on LaUN2 by Materials Project

description: ULaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All U–N bond lengths are 2.35 Å. La3+ is bonded to six equivalent N3- atoms to form LaN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 12°. All La–N bond lengths are 2.72 Å. N3- is bonded to three equivalent U3+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing NLa3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1709616
title: Materials Data on La3CrS6 by Materials Project

description: La3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.91–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.18 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of La–S bond distances ranging from 2.85–2.98 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.44 Å) and four longer (2.54 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LaS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.55 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three La3+ and one Cr3+ atom to form distorted SLa3Cr trigonal pyramids that share corners with four SLa5 trigonal bipyramids, corners with three equivalent SLa3Cr trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4Cr trigonal bipyramids, corners with two equivalent SLa3Cr trigonal pyramids, edges with three SLa5 trigonal bipyramids, and a faceface with one SLa3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four La3+ and one Cr3+ atom to form distorted SLa4Cr trigonal bipyramids that share corners with five SLa5 trigonal bipyramids, corners with two equivalent SLa3Cr trigonal pyramids, and edges with three SLa5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1709617
title: Materials Data on TaVSi4 by Materials Project

description: TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.76 Å. In the second Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.73 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.76 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.76 Å. In the second V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.54–2.80 Å. In the third V3+ site, V3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of V–Si bond distances ranging from 2.51–2.77 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.82 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ta5+, two V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.76 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ta5+, one V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.81 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.84 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ta5+, three equivalent V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.79 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ta5+, four V3+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.81 Å.
DOI: 10.17188/1709622
title: Materials Data on Ce2Ga5Au3 by Materials Project

description: Ce2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.49 Å) Ce–Au bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.36–3.52 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.71 Å. There are one shorter (2.46 Å) and two longer (2.71 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Ce, four equivalent Au, and four equivalent Ga atoms to form AuCe4Ga4Au4 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with twelve GaCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga8 cuboctahedra, and faces with four equivalent AuCe4Ga4Au4 cuboctahedra. All Au–Ga bond lengths are 3.08 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga8 cuboctahedra, corners with eight equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.08 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with four equivalent GaCe4Ga8 cuboctahedra, edges with two equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and eight Au atoms.