cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738775
title: Materials Data on Yb(AlC)3 by Materials Project

description: YbAl3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent C4- atoms to form YbC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent YbC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Yb–C bond lengths are 2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YbC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent YbC6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are one shorter (2.03 Å) and three longer (2.07 Å) Al–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Yb3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.17188/1738776
title: Materials Data on Ba3V3N5 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: 10.17188/1738777
title: Materials Data on MnV2Ga2Co3 by Materials Project

description: V2MnCo3Ga2 is Tungsten-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms. Both V–Mn bond lengths are 2.49 Å. All V–Co bond lengths are 2.49 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.49 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. Ga is bonded in a distorted body-centered cubic geometry to two equivalent Mn and six equivalent Co atoms.
DOI: 10.17188/1738778
title: Materials Data on Na2EuCuCl6 by Materials Project

description: (Na)2EuCuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one EuCuCl6 framework. In the EuCuCl6 framework, Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.72 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent EuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.46 Å. Cl1- is bonded in a linear geometry to one Eu3+ and one Cu1+ atom.
DOI: 10.17188/1738779
title: Materials Data on LiMnF3 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: 10.17188/1738780
title: Materials Data on LiMnBO3 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: 10.17188/1738782
title: Materials Data on Na2ZnSn5 by Materials Project

description: (Na)2Zn(Sn)5 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is zero-dimensional and consists of twenty 7440-31-5 molecules, four disodium molecules, and four zinc molecules.
DOI: 10.17188/1738783
title: Materials Data on ZnSiP2 by Materials Project

description: ZnSiP2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of one SiP2 framework and four zinc molecules. In the SiP2 framework, Si4- is bonded in a body-centered cubic geometry to eight equivalent P1+ atoms. All Si–P bond lengths are 2.69 Å. P1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing PSi4 tetrahedra.
DOI: 10.17188/1738784
title: Materials Data on VOF by Materials Project

description: VOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–O bond distances ranging from 1.98–2.01 Å. There are a spread of V–F bond distances ranging from 2.03–2.12 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (2.04 Å) and two longer (2.07 Å) V–O bond lengths. Both V–F bond lengths are 2.07 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are two shorter (1.99 Å) and two longer (2.03 Å) V–O bond lengths. Both V–F bond lengths are 2.11 Å. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. There are two shorter (2.08 Å) and one longer (2.13 Å) V–F bond lengths. In the fifth V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. Both V–O bond lengths are 1.92 Å. All V–F bond lengths are 2.07 Å. In the sixth V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both V–O bond lengths are 1.98 Å. There are two shorter (1.97 Å) and two longer (2.06 Å) V–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V3+ atoms.
DOI: 10.17188/1738785
title: Materials Data on BaLa3Mn4O12 by Materials Project

description: BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.68–3.13 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.81 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.84 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.99–2.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1738786
title: Materials Data on LiVF4 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: 10.17188/1738787
title: Materials Data on CeI3 by Materials Project

description: CeI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two CeI3 ribbons oriented in the (0, 0, 1) direction. Ce3+ is bonded to six equivalent I1- atoms to form distorted face-sharing CeI6 pentagonal pyramids. All Ce–I bond lengths are 3.16 Å. I1- is bonded in an L-shaped geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1738788
title: Materials Data on SrCu2GeS4 by Materials Project

description: SrCu2GeS4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (3.00 Å) and four longer (3.32 Å) Sr–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form distorted CuS4 trigonal pyramids that share corners with four equivalent GeS4 tetrahedra and corners with four equivalent CuS4 trigonal pyramids. All Cu–S bond lengths are 2.39 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with eight equivalent CuS4 trigonal pyramids. All Ge–S bond lengths are 2.24 Å. S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom.
DOI: 10.17188/1738789
title: Materials Data on Nd3Ni3Bi4 by Materials Project

description: Nd3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All Nd–Ni bond lengths are 3.01 Å. There are four shorter (3.34 Å) and four longer (3.48 Å) Nd–Bi bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.73 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Ni atoms.
DOI: 10.17188/1738791
title: Materials Data on V3(NO4)2 by Materials Project

description: V3O8N2 crystallizes in the tetragonal P4bm space group. The structure is two-dimensional and consists of four ammonia molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.67+ atoms.
DOI: 10.17188/1738792
title: Materials Data on Tl3(MoO4)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: 10.17188/1738793
title: Materials Data on V2O5 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: 10.17188/1738794
title: Materials Data on Li2VBO4 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: 10.17188/1738795
title: Materials Data on Ir(SeBr3)3 by Materials Project

description: IrSe3Br7(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two IrSe3Br7 clusters. In each IrSe3Br7 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Ir–Se bond distances ranging from 2.40–2.44 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and three Br+0.33+ atoms. There are a spread of Se–Br bond distances ranging from 2.39–3.00 Å. There are seven inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a distorted single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1738796
title: Materials Data on NaV5O8 by Materials Project

description: NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 2.13–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.09 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the third O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids.
DOI: 10.17188/1738797
title: Materials Data on CaMgIn2 by Materials Project

description: CaMgIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaMgIn2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent In atoms. Both Ca–In bond lengths are 3.18 Å. Mg is bonded in a linear geometry to two equivalent In atoms. Both Mg–In bond lengths are 2.82 Å. In is bonded in a linear geometry to one Ca and one Mg atom.
DOI: 10.17188/1738798
title: Materials Data on Y2GaAg by Materials Project

description: Y2AgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2AgGa ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ag and one Ga atom. The Y–Ag bond length is 3.01 Å. The Y–Ga bond length is 2.83 Å. Ag is bonded in a linear geometry to two equivalent Y atoms. Ga is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1738799
title: Materials Data on Sr2YGaSn2O7 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: 10.17188/1738800
title: Materials Data on Mn12O7F17 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: 10.17188/1738802
title: Materials Data on MgCdPd2 by Materials Project

description: MgPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.81 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Pd–Cd bond lengths are 2.81 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1738803
title: Materials Data on RbCoBr3 by Materials Project

description: RbCoBr3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six CoBr6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Rb–Br bond distances ranging from 3.71–4.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. There are three shorter (2.57 Å) and three longer (2.58 Å) Co–Br bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.57 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.