cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699808
title: Materials Data on Na3FeP8O23 by Materials Project

description: Na3FeP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.59 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.
DOI: 10.17188/1699810
title: Materials Data on ThSc by Materials Project

description: ThSc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sc atoms to form ThTh6Sc6 cuboctahedra that share corners with twelve ThTh6Sc6 cuboctahedra, edges with twelve ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ThTh6Sc6 cuboctahedra, and faces with twelve ScTh6Sc6 cuboctahedra. All Th–Th bond lengths are 3.46 Å. All Th–Sc bond lengths are 3.39 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sc atoms to form ThTh10Sc6 cuboctahedra that share corners with ten ScTh6Sc6 cuboctahedra, corners with twelve ThTh6Sc6 cuboctahedra, edges with eight ScTh6Sc6 cuboctahedra, edges with sixteen ThTh6Sc6 cuboctahedra, faces with sixteen equivalent ThTh10Sc6 cuboctahedra, and faces with eighteen ScTh6Sc6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.46–6.92 Å. All Th–Sc bond lengths are 3.39 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with twelve ScTh6Sc6 cuboctahedra, edges with twelve equivalent ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with twelve equivalent ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å. In the second Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Th bond lengths are 3.39 Å. All Sc–Sc bond lengths are 3.46 Å. In the third Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å.
DOI: 10.17188/1699812
title: Materials Data on LiFeBO3 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: 10.17188/1699813
title: Materials Data on La11Hg45 by Materials Project

description: La11Hg45 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.25–3.49 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.24–3.93 Å. In the third La site, La is bonded in a 4-coordinate geometry to sixteen Hg atoms. There are four shorter (3.41 Å) and twelve longer (3.51 Å) La–Hg bond lengths. In the fourth La site, La is bonded in a 3-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.46–3.67 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to sixteen Hg atoms. There are a spread of La–Hg bond distances ranging from 3.26–3.77 Å. There are fourteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to five La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.26 Å. In the second Hg site, Hg is bonded in a tetrahedral geometry to four equivalent La atoms. In the third Hg site, Hg is bonded in a 11-coordinate geometry to three La and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.93–3.34 Å. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. There are two shorter (2.98 Å) and two longer (3.12 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to four La and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.87–3.06 Å. In the sixth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. The Hg–Hg bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to four La and four Hg atoms. In the eighth Hg site, Hg is bonded in a 11-coordinate geometry to three equivalent La and eight Hg atoms. There are one shorter (3.06 Å) and one longer (3.37 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 4-coordinate geometry to four La and one Hg atom. The Hg–Hg bond length is 3.11 Å. In the tenth Hg site, Hg is bonded in a 3-coordinate geometry to three La and three Hg atoms. In the eleventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four La and four Hg atoms. In the twelfth Hg site, Hg is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Hg atoms. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to four La and four Hg atoms. All Hg–La bond lengths are 3.58 Å. The Hg–Hg bond length is 3.37 Å.
DOI: 10.17188/1699814
title: Materials Data on Na2W2O7 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: 10.17188/1699815
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.05 Å) and two longer (2.14 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are four shorter (1.96 Å) and two longer (2.22 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+3.67+ atoms to form OLi4Mn2 octahedra that share corners with six equivalent OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1699816
title: Materials Data on CrBi2N3 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: 10.17188/1699817
title: Materials Data on Na2Mo15Se19 by Materials Project

description: Na2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.16 Å) and one longer (3.51 Å) Na–Se bond lengths. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.66 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to one Na1+ and three equivalent Mo+2.40+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.40+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.40+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.40+ atoms.
DOI: 10.17188/1699820
title: Materials Data on MgMnTe4 by Materials Project

description: MgMnTe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six Te+1.50- atoms to form MgTe6 octahedra that share corners with four equivalent MgTe6 octahedra and corners with eight equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are four shorter (2.96 Å) and two longer (2.99 Å) Mg–Te bond lengths. Mn4+ is bonded to six Te+1.50- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra and corners with eight equivalent MgTe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are two shorter (2.89 Å) and four longer (2.91 Å) Mn–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn4+, and one Te+1.50- atom. The Te–Te bond length is 2.80 Å.
DOI: 10.17188/1699821
title: Materials Data on Rb2Mo2H4C4O15 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: 10.17188/1699822
title: Materials Data on InS2NO8 by Materials Project

description: (In(SO4)2)2N2 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three ammonia molecules and three In(SO4)2 sheets oriented in the (0, 0, 1) direction. In each In(SO4)2 sheet, In3+ is bonded to six equivalent O2- atoms to form distorted InO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All In–O bond lengths are 2.18 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent InO6 pentagonal pyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one S6+ atom.
DOI: 10.17188/1699823
title: Materials Data on Ba6Mn2Zn(ClF2)6 by Materials Project

description: Ba6Mn2Zn(ClF2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four equivalent Cl1- and six F1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.48 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. Mn2+ is bonded in a distorted pentagonal pyramidal geometry to six F1- atoms. There are three shorter (2.17 Å) and three longer (2.18 Å) Mn–F bond lengths. Zn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Zn–Cl bond lengths are 2.50 Å. Cl1- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Zn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the second F1- site, F1- is bonded to three equivalent Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.
DOI: 10.17188/1699824
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: 10.17188/1699825
title: Materials Data on Sr2AlFeCu2O7 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: 10.17188/1699826
title: Materials Data on Li2FeWO6 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: 10.17188/1699827
title: Materials Data on Ho4MgGe4 by Materials Project

description: MgHo4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.14 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.30 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.84–3.05 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Ho, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.73 Å.
DOI: 10.17188/1699828
title: Materials Data on SrVZn(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: 10.17188/1699830
title: Materials Data on Fe6OF11 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: 10.17188/1699831
title: Materials Data on In5(GeN3)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: 10.17188/1699833
title: Materials Data on SrMn7O12 by Materials Project

description: SrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–O bond lengths. There are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.95–2.07 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms.
DOI: 10.17188/1699834
title: Materials Data on Yb(CuTe)3 by Materials Project

description: Yb(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Te2- atoms to form YbTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent YbTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Yb–Te bond lengths are 3.13 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent YbTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent YbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Cu–Te bond distances ranging from 2.62–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1699835
title: Materials Data on Ca by Materials Project

description: Ca crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca is bonded to seven equivalent Ca atoms to form a mixture of distorted edge and corner-sharing CaCa7 pentagonal bipyramids. There are a spread of Ca–Ca bond distances ranging from 3.55–3.72 Å.
DOI: 10.17188/1699838
title: Materials Data on LiCoSiO4 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: 10.17188/1699839
title: Materials Data on Li2Mn3TeO8 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: 10.17188/1699840
title: Materials Data on V2FeTc by Materials Project

description: V2TcFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2TcFe ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Tc and one Fe atom. The V–Tc bond length is 2.15 Å. The V–Fe bond length is 2.63 Å. Tc is bonded in a linear geometry to two equivalent V atoms. Fe is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1699841
title: Materials Data on Ca2CdGa by Materials Project

description: Ca2CdGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ga atoms. All Ca–Cd bond lengths are 3.26 Å. All Ca–Ga bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1699842
title: Materials Data on Ce3Pd4 by Materials Project

description: Ce3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.91–3.34 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ce atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Ce and three equivalent Pd atoms. There are one shorter (2.92 Å) and two longer (3.02 Å) Pd–Pd bond lengths.