cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751699
title: Materials Data on KPb2C2O6F by Materials Project

description: KPb2C2O6F crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two KPb2C2O6F sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.71 Å. All K–F bond lengths are 3.10 Å. Pb2+ is bonded in a 1-coordinate geometry to one F1- atom. The Pb–F bond length is 2.36 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Pb2+ atoms to form corner-sharing FK3Pb2 trigonal bipyramids.
DOI: 10.17188/1751700
title: Materials Data on Gd2CdIn by Materials Project

description: Gd2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent In atoms. All Gd–Cd bond lengths are 3.26 Å. All Gd–In bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1751702
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 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 two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are two shorter (2.11 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.03 Å) and two longer (2.24 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.83–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1751705
title: Materials Data on Pr(FeAs3)4 by Materials Project

description: PrFe4As12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent As+1.25- atoms to form PrAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Pr–As bond lengths are 3.16 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent PrAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–As bond lengths are 2.37 Å. As+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) As–As bond lengths.
DOI: 10.17188/1751706
title: Materials Data on Nd4NiS7 by Materials Project

description: Nd4NiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.75–3.15 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.78 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded to four Nd3+ atoms to form corner-sharing SNd4 tetrahedra. In the third S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted SNd3Ni2 square pyramids that share corners with two equivalent SNd3Ni2 square pyramids, corners with three equivalent SNd4 tetrahedra, edges with four equivalent SNd3Ni2 square pyramids, and faces with two equivalent SNd3Ni2 square pyramids.
DOI: 10.17188/1751707
title: Materials Data on WO2 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: 10.17188/1751708
title: Materials Data on TlHg6Se4Br5 by Materials Project

description: Hg6TlSe4Br5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Se2- and four Br1- atoms to form a mixture of distorted edge, face, and corner-sharing HgSe2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–Se bond lengths. There are a spread of Hg–Br bond distances ranging from 3.16–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are one shorter (2.88 Å) and one longer (3.22 Å) Hg–Br bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are four shorter (3.55 Å) and four longer (3.74 Å) Tl–Br bond lengths. Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three Hg2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1751709
title: Materials Data on Li2Ni3TeO8 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: 10.17188/1751710
title: Materials Data on Ba5Mn3O12F by Materials Project

description: Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. The Ba–F bond length is 2.62 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1751711
title: Materials Data on Al11O18 by Materials Project

description: (Al11O17)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Al11O17 framework. In the Al11O17 framework, there are six inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the second O site, O is bonded in a trigonal planar geometry to three Al atoms. In the third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.
DOI: 10.17188/1751712
title: Materials Data on Nb6PdRh by Materials Project

description: Nb6RhPd crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Rh, and two equivalent Pd atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Nb–Nb bond lengths. Both Nb–Rh bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.91 Å. Rh is bonded to twelve equivalent Nb atoms to form RhNb12 cuboctahedra that share edges with six equivalent RhNb12 cuboctahedra and faces with eight equivalent PdNb12 cuboctahedra. Pd is bonded to twelve equivalent Nb atoms to form PdNb12 cuboctahedra that share edges with six equivalent PdNb12 cuboctahedra and faces with eight equivalent RhNb12 cuboctahedra.
DOI: 10.17188/1751713
title: Materials Data on KMnN 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: 10.17188/1751714
title: Materials Data on Zn(BH4)2 by Materials Project

description: Zn(BH4)2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Zn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (1.88 Å) and four longer (2.18 Å) Zn–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom.
DOI: 10.17188/1751715
title: Materials Data on TiNi2Sn by Materials Project

description: TiNi2Sn crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to eight equivalent Ni and two equivalent Sn atoms. All Ti–Ni bond lengths are 2.59 Å. Both Ti–Sn bond lengths are 2.91 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ti, one Ni, and four equivalent Sn atoms. The Ni–Ni bond length is 2.50 Å. All Ni–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to two equivalent Ti and eight equivalent Ni atoms.
DOI: 10.17188/1751716
title: Materials Data on Tm5P12Ir19 by Materials Project

description: Tm5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.
DOI: 10.17188/1751717
title: Materials Data on NdSm3 by Materials Project

description: Sm3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Nd atoms to form SmNd4Sm8 cuboctahedra that share corners with twelve equivalent SmNd4Sm8 cuboctahedra, edges with eight equivalent NdSm12 cuboctahedra, edges with sixteen equivalent SmNd4Sm8 cuboctahedra, faces with four equivalent NdSm12 cuboctahedra, and faces with fourteen equivalent SmNd4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Nd bond lengths are 3.65 Å. Nd is bonded to twelve equivalent Sm atoms to form NdSm12 cuboctahedra that share corners with twelve equivalent NdSm12 cuboctahedra, edges with twenty-four equivalent SmNd4Sm8 cuboctahedra, faces with six equivalent NdSm12 cuboctahedra, and faces with twelve equivalent SmNd4Sm8 cuboctahedra.
DOI: 10.17188/1751718
title: Materials Data on RbB2Se3O10 by Materials Project

description: RbB2Se3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. There are two inequivalent B sites. In the first 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 1.42–1.53 Å. In the second 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 1.44–1.53 Å. There are three inequivalent Se sites. In the first 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 1.66–1.79 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.78 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Rb, one B, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom.
DOI: 10.17188/1751721
title: Materials Data on CsFeCuF6 by Materials Project

description: CsFeCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.19–3.32 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (1.96 Å) and four longer (2.08 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Cu2+ atom.
DOI: 10.17188/1751722
title: Materials Data on Li4Ti3Co2Sn3O16 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: 10.17188/1751723
title: Materials Data on CsFeN 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: 10.17188/1751724
title: Materials Data on Na9Li7V16O48 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: 10.17188/1751725
title: Materials Data on LiCr(Si2O5)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: 10.17188/1751726
title: Materials Data on Be2PdAu by Materials Project

description: Be2PdAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2PdAu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Pd and one Au atom. The Be–Pd bond length is 2.10 Å. The Be–Au bond length is 2.21 Å. Pd is bonded in a linear geometry to two equivalent Be atoms. Au is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1751727
title: Materials Data on Zn3Si4(SnO7)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