cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751053
title: Materials Data on NaBiTe2 by Materials Project

description: NaBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Na–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form TeNa4Bi2 octahedra that share corners with six equivalent TeNa4Bi2 octahedra and edges with twelve TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751058
title: Materials Data on LiSnPt2 by Materials Project

description: LiPt2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPt2Sn ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Li–Pt bond lengths are 2.58 Å. Pt2- is bonded in a linear geometry to one Li1+ and one Sn3+ atom. The Pt–Sn bond length is 2.43 Å. Sn3+ is bonded in a linear geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1751059
title: Materials Data on Na3SbSe3 by Materials Project

description: Na3SbSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.20 Å) and three longer (3.23 Å) Na–Se bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are three shorter (3.02 Å) and three longer (3.21 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are three shorter (3.01 Å) and three longer (3.24 Å) Na–Se bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.61 Å. Se2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SeNa6Sb pentagonal bipyramids.
DOI: 10.17188/1751060
title: Materials Data on Sm3In5 by Materials Project

description: Sm3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Sm–In bond distances ranging from 3.15–3.53 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Sm–In bond distances ranging from 3.26–3.57 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Sm and six In atoms. There are a spread of In–In bond distances ranging from 3.18–3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms. There are two shorter (3.07 Å) and one longer (3.29 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Sm and four In atoms.
DOI: 10.17188/1751061
title: Materials Data on Ho3Ir2 by Materials Project

description: Ho3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Ir bond lengths. In the third Ho site, Ho is bonded to six Ir atoms to form distorted HoIr6 octahedra that share an edgeedge with one HoIr6 octahedra and an edgeedge with one HoIr4 tetrahedra. There are a spread of Ho–Ir bond distances ranging from 2.85–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Ir atoms to form edge-sharing HoIr4 tetrahedra. All Ho–Ir bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.77–3.43 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Ho atoms.
DOI: 10.17188/1751063
title: Materials Data on KU11(GeO19)2 by Materials Project

description: KU11(GeO19)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.85 Å. There are three inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded to six O atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) U–O bond lengths. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six UO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two U and one Ge atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ge atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three U atoms.
DOI: 10.17188/1751064
title: Materials Data on KGeN 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: 10.17188/1751065
title: Materials Data on Sr2FeOsO6 by Materials Project

description: Sr2FeOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Os5+, and one Fe3+ atom.
DOI: 10.17188/1751066
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.08 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (2.72 Å) and two longer (2.78 Å) Mg–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1751067
title: Materials Data on KHfMg6 by Materials Project

description: KMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with eight equivalent MgK2Hf2Mg8 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Hf2Mg8 cuboctahedra, and faces with four equivalent HfMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.33–3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Hf atoms to form distorted MgK2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgK2Hf2Mg8 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with six equivalent MgK2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.28–3.37 Å. There are one shorter (3.31 Å) and one longer (3.35 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Hf atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Hf atoms. Both Mg–Hf bond lengths are 3.16 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Hf2Mg8 cuboctahedra.
DOI: 10.17188/1751068
title: Materials Data on Fe(CO3)2 by Materials Project

description: Fe(CO3)2 crystallizes in the orthorhombic Cccm space group. The structure is zero-dimensional and consists of sixteen carbon dioxide molecules and eight iron dihydroxide molecules.
DOI: 10.17188/1751069
title: Materials Data on TlInPb2 by Materials Project

description: TlInPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TlInPb2 ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to two equivalent Pb atoms. Both Tl–Pb bond lengths are 2.92 Å. In is bonded in a linear geometry to two equivalent Pb atoms. Both In–Pb bond lengths are 2.76 Å. Pb is bonded in a linear geometry to one Tl and one In atom.
DOI: 10.17188/1751070
title: Materials Data on Li2Fe2P2O9 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: 10.17188/1751071
title: Materials Data on Al2ZnS4 by Materials Project

description: ZnAl2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.57 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.
DOI: 10.17188/1751072
title: Materials Data on NaDy3Ti2(SbO7)2 by Materials Project

description: NaDy3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and two equivalent Sb5+ atoms to form distorted ONaDySb2 tetrahedra that share corners with six ONaDySb2 tetrahedra and an edgeedge with one ONaDy3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONaDy3 tetrahedra.
DOI: 10.17188/1751073
title: Materials Data on CsU(OF)3 by Materials Project

description: CsU(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.47 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.25 Å. U is bonded to three O and four F atoms to form distorted edge-sharing UO3F4 pentagonal bipyramids. There are two shorter (1.83 Å) and one longer (2.41 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.17–2.37 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a distorted water-like geometry to one Cs and one U atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs and one U atom.
DOI: 10.17188/1751074
title: Materials Data on Yb3Eu by Materials Project

description: Yb3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Eu atoms to form YbYb8Eu4 cuboctahedra that share corners with four equivalent EuYb12 cuboctahedra, corners with fourteen equivalent YbYb8Eu4 cuboctahedra, edges with six equivalent EuYb12 cuboctahedra, edges with twelve equivalent YbYb8Eu4 cuboctahedra, faces with four equivalent EuYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Eu4 cuboctahedra. There are four shorter (3.85 Å) and four longer (3.87 Å) Yb–Yb bond lengths. There are two shorter (3.85 Å) and two longer (3.87 Å) Yb–Eu bond lengths. Eu is bonded to twelve equivalent Yb atoms to form EuYb12 cuboctahedra that share corners with six equivalent EuYb12 cuboctahedra, corners with twelve equivalent YbYb8Eu4 cuboctahedra, edges with eighteen equivalent YbYb8Eu4 cuboctahedra, faces with eight equivalent EuYb12 cuboctahedra, and faces with twelve equivalent YbYb8Eu4 cuboctahedra.
DOI: 10.17188/1751075
title: Materials Data on Tl2V8O21 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: 10.17188/1751076
title: Materials Data on Li8Ni(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: 10.17188/1751077
title: Materials Data on OsN by Materials Project

description: OsN crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two OsN sheets oriented in the (0, 1, 0) direction. there are two inequivalent Os3+ sites. In the first Os3+ site, Os3+ is bonded in an L-shaped geometry to two equivalent N3- atoms. Both Os–N bond lengths are 2.06 Å. In the second Os3+ site, Os3+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Os–N bond distances ranging from 2.07–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Os3+ and one N3- atom to form distorted corner-sharing NOs3N tetrahedra. The N–N bond length is 1.42 Å. In the second N3- site, N3- is bonded to three equivalent Os3+ and one N3- atom to form distorted corner-sharing NOs3N tetrahedra.
DOI: 10.17188/1751078
title: Materials Data on CaMn7O8 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: 10.17188/1751079
title: Materials Data on Ce2Ga7Pd by Materials Project

description: Ce2PdGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Ga atoms. All Ce–Pd bond lengths are 3.37 Å. There are a spread of Ce–Ga bond distances ranging from 3.28–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.28–3.48 Å. Pd is bonded in a 5-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four Ce, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce and four Ga atoms. There are two shorter (2.59 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. The Ga–Ga bond length is 2.44 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Pd, and four equivalent Ga atoms.