cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710607
title: Materials Data on AgH15N8 by Materials Project

description: (Ag(NH3)4)2(N2)3(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four triazane molecules, and four Ag(NH3)4 clusters. In each Ag(NH3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four N2- atoms. There are a spread of Ag–N bond distances ranging from 2.30–2.38 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1710608
title: Materials Data on CaHgPd2 by Materials Project

description: CaPd2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPd2Hg ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.50 Å. Pd is bonded in a linear geometry to one Ca and one Hg atom. The Pd–Hg bond length is 2.72 Å. Hg is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1710609
title: Materials Data on Pr5P12Ru19 by Materials Project

description: Pr5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Pr–Ru bond distances ranging from 3.08–3.38 Å. There are four shorter (3.10 Å) and two longer (3.15 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.16 Å) and six longer (3.18 Å) Pr–Ru bond lengths. All Pr–P bond lengths are 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ru–P bond lengths are 2.38 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.34–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms.
DOI: 10.17188/1710610
title: Materials Data on Gd3Dy by Materials Project

description: DyGd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Gd atoms to form DyGd12 cuboctahedra that share corners with twelve equivalent DyGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Dy4 cuboctahedra, faces with six equivalent DyGd12 cuboctahedra, and faces with twelve equivalent GdGd8Dy4 cuboctahedra. All Dy–Gd bond lengths are 3.50 Å. Gd is bonded to four equivalent Dy and eight equivalent Gd atoms to form GdGd8Dy4 cuboctahedra that share corners with twelve equivalent GdGd8Dy4 cuboctahedra, edges with eight equivalent DyGd12 cuboctahedra, edges with sixteen equivalent GdGd8Dy4 cuboctahedra, faces with four equivalent DyGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Dy4 cuboctahedra. All Gd–Gd bond lengths are 3.50 Å.
DOI: 10.17188/1710612
title: Materials Data on NaNdNb4O12 by Materials Project

description: NaNdNb4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.81 Å) Na–O bond lengths. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.65 Å) and four longer (2.81 Å) Nd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1710613
title: Materials Data on RbNaB4H4O13 by Materials Project

description: (RbNaB4(HO3)4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one RbNaB4(HO3)4 framework. In the RbNaB4(HO3)4 framework, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. Na is bonded in a 4-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.51 Å. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one Na, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Na atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom.
DOI: 10.17188/1710614
title: Materials Data on Li6MnO3F2 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: 10.17188/1710615
title: Materials Data on Y4Ti13Si2(SbO14)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: 10.17188/1710616
title: Materials Data on Eu2Mn(GeO3)4 by Materials Project

description: Eu2MnGe4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.54 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.51 Å) Eu–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.04 Å) and two longer (2.50 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent EuO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Eu3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Ge4+ atom.
DOI: 10.17188/1710617
title: Materials Data on Li4Ti2V3Co3O16 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: 10.17188/1710618
title: Materials Data on YMg2 by Materials Project

description: Mg2Y crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with eighteen equivalent MgY4Mg8 cuboctahedra, edges with eight equivalent YY3Mg9 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight equivalent YY3Mg9 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.49 Å. All Mg–Y bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen equivalent YY3Mg9 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with six equivalent YY3Mg9 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. All Mg–Y bond lengths are 3.42 Å. Y is bonded to nine Mg and three equivalent Y atoms to form YY3Mg9 cuboctahedra that share corners with nine equivalent MgY6Mg6 cuboctahedra, corners with nine equivalent YY3Mg9 cuboctahedra, edges with six equivalent YY3Mg9 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with five equivalent YY3Mg9 cuboctahedra, and faces with fifteen MgY4Mg8 cuboctahedra. All Y–Y bond lengths are 3.42 Å.
DOI: 10.17188/1710619
title: Materials Data on Se2N2O5 by Materials Project

description: NONSe2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four nitroxyl molecules and four NSe2O4 clusters. In each NSe2O4 cluster, N4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (2.11 Å) N–O bond length. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.89 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.84 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms.
DOI: 10.17188/1710620
title: Materials Data on K(SeO3)2 by Materials Project

description: K(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two K(SeO3)2 sheets oriented in the (0, 1, 0) direction. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.12 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.90 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.86 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Se atoms.
DOI: 10.17188/1710621
title: Materials Data on LiGd2RuO6 by Materials Project

description: LiGd2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are two shorter (2.07 Å) and four longer (2.17 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.72 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Gd3+, and one Ru5+ atom to form distorted corner-sharing OLiGd2Ru trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Gd3+, and one Ru5+ atom.
DOI: 10.17188/1710622
title: Materials Data on Yb3Y3Al10O24 by Materials Project

description: Yb3Y3Al10O24 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.46 Å) Yb–O bond lengths. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Y–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Al3+ atoms.
DOI: 10.17188/1710623
title: Materials Data on Na4Ge2PbS6 by Materials Project

description: Na4PbGe2S6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.91 Å) and four longer (2.99 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.91–3.00 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.91 Å) and two longer (3.08 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent PbS6 octahedra, and edges with six NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (3.04 Å) and four longer (3.05 Å) Na–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six NaS6 octahedra and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Pb–S bond distances ranging from 3.03–3.05 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third S2- site, S2- is bonded to four Na1+, one Pb2+, and one Ge3+ atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedra tilt angles range from 0–89°.
DOI: 10.17188/1710624
title: Materials Data on Ga5CuTe8 by Materials Project

description: CuGa5Te8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and corners with six GaTe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Te2- atoms to form corner-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.68 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1710625
title: Materials Data on MoPd by Materials Project

description: PdMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with eighteen equivalent MoMo6Pd6 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with twelve equivalent PdMo6Pd6 cuboctahedra, faces with eight equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo6Pd6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Pd bond lengths are 2.80 Å. Pd is bonded to six equivalent Mo and six equivalent Pd atoms to form PdMo6Pd6 cuboctahedra that share corners with eighteen equivalent PdMo6Pd6 cuboctahedra, edges with six equivalent PdMo6Pd6 cuboctahedra, edges with twelve equivalent MoMo6Pd6 cuboctahedra, faces with eight equivalent PdMo6Pd6 cuboctahedra, and faces with twelve equivalent MoMo6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.79 Å.