cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683216
title: Materials Data on ZrCrW by Materials Project

description: ZrWCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent W, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are four shorter (3.06 Å) and two longer (3.08 Å) Zr–W bond lengths. There are two shorter (3.04 Å) and four longer (3.11 Å) Zr–Cr bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Cr atoms to form distorted WZr6Cr4W2 cuboctahedra that share corners with eight equivalent CrZr6Cr2W4 cuboctahedra, corners with ten equivalent WZr6Cr4W2 cuboctahedra, edges with six equivalent WZr6Cr4W2 cuboctahedra, faces with six equivalent WZr6Cr4W2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2W4 cuboctahedra. Both W–W bond lengths are 2.67 Å. All W–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent W, and two equivalent Cr atoms to form distorted CrZr6Cr2W4 cuboctahedra that share corners with eight equivalent WZr6Cr4W2 cuboctahedra, corners with ten equivalent CrZr6Cr2W4 cuboctahedra, edges with six equivalent CrZr6Cr2W4 cuboctahedra, faces with six equivalent CrZr6Cr2W4 cuboctahedra, and faces with twelve equivalent WZr6Cr4W2 cuboctahedra. Both Cr–Cr bond lengths are 2.60 Å.
DOI: 10.17188/1683217
title: Materials Data on LiCo3OF5 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: 10.17188/1683218
title: Materials Data on Nd3Cl by Materials Project

description: Nd3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to four equivalent Cl atoms. There are two shorter (3.31 Å) and two longer (3.64 Å) Nd–Cl bond lengths. Cl is bonded to twelve equivalent Nd atoms to form a mixture of corner and face-sharing ClNd12 cuboctahedra.
DOI: 10.17188/1683220
title: Materials Data on Na5Mn2P2(CO7)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: 10.17188/1683222
title: Materials Data on Fe3B7BrO13 by Materials Project

description: Fe3B7O13Br crystallizes in the cubic F-43c space group. The structure is three-dimensional. Fe2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Br1- atoms. All Fe–O bond lengths are 2.10 Å. Both Fe–Br bond lengths are 3.07 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.69 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two B3+ atoms. Br1- is bonded to six equivalent Fe2+ atoms to form corner-sharing BrFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683224
title: Materials Data on CeP5O14 by Materials Project

description: CeP5O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.57 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ 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 single-bond geometry to one Ce3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one P5+ atom.
DOI: 10.17188/1683225
title: Materials Data on Ni3Te(MoO7)6 by Materials Project

description: Te(MoO4)6(NiO6)3 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen NiO6 clusters and six Te(MoO4)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.
DOI: 10.17188/1683226
title: Materials Data on Hf3MnF6 by Materials Project

description: Hf3MnF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 1.96 Å. In the second Hf site, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 2.00 Å. In the third Hf site, Hf is bonded in a linear geometry to two equivalent F atoms. Both Hf–F bond lengths are 2.00 Å. Mn is bonded in an octahedral geometry to six F atoms. There are a spread of Mn–F bond distances ranging from 2.13–2.15 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Hf and one Mn atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Hf and one Mn atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Hf and one Mn atom.
DOI: 10.17188/1683227
title: Materials Data on UTeSe by Materials Project

description: USeTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 5-coordinate geometry to six equivalent Te2- and five equivalent Se2- atoms. There are a spread of U–Te bond distances ranging from 3.34–3.73 Å. There are a spread of U–Se bond distances ranging from 2.98–3.11 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent U4+, two equivalent Te2-, and six equivalent Se2- atoms. Both Te–Te bond lengths are 3.02 Å. There are a spread of Te–Se bond distances ranging from 3.37–3.49 Å. Se2- is bonded to five equivalent U4+ and six equivalent Te2- atoms to form a mixture of distorted face and corner-sharing SeU5Te6 trigonal bipyramids.
DOI: 10.17188/1683228
title: Materials Data on PuGa5Co by Materials Project

description: PuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with four equivalent PuGa12 cuboctahedra, faces with four equivalent PuGa12 cuboctahedra, and faces with four equivalent GaPu4Ga8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Pu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the fifth Ga site, Ga is bonded to four equivalent Pu and eight Ga atoms to form GaPu4Ga8 cuboctahedra that share corners with four equivalent GaPu4Ga8 cuboctahedra, faces with four equivalent PuGa12 cuboctahedra, and faces with four equivalent GaPu4Ga8 cuboctahedra.
DOI: 10.17188/1683229
title: Materials Data on Na6Co2B4SO16 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: 10.17188/1683230
title: Materials Data on FeCoSn4 by Materials Project

description: FeCoSn4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to two equivalent Co and eight equivalent Sn atoms. Both Fe–Co bond lengths are 2.73 Å. All Fe–Sn bond lengths are 2.74 Å. Co is bonded in a distorted q6 geometry to two equivalent Fe and eight equivalent Sn atoms. All Co–Sn bond lengths are 2.74 Å. Sn is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Co atoms.
DOI: 10.17188/1683231
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: 10.17188/1683232
title: Materials Data on La2CuTe4 by Materials Project

description: La2CuTe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of La–Te bond distances ranging from 3.26–3.61 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of La–Te bond distances ranging from 3.18–3.57 Å. Cu2+ is bonded to four Te2- atoms to form distorted corner-sharing CuTe4 trigonal pyramids. There are a spread of Cu–Te bond distances ranging from 2.60–2.81 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Cu2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1683234
title: Materials Data on Ca2I4O13 by Materials Project

description: (Ca(IO3)2)4O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four water molecules and four Ca(IO3)2 ribbons oriented in the (0, 1, 0) direction. In each Ca(IO3)2 ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.63 Å) O–I bond lengths. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.85 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1683235
title: Materials Data on Ta6Hg(Br8O9)2 by Materials Project

description: Hg(TaO)6(O2)6(Br)16 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of sixteen hexaoxane molecules, one hundred and twenty-eight hydrobromic acid molecules, eight mercury molecules, and forty-eight oxotantalum molecules.
DOI: 10.17188/1683236
title: Materials Data on Fe6WN4 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: 10.17188/1683237
title: Materials Data on Cu(CO2)2 by Materials Project

description: CuC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.58 Å. C3+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C3+ atom.
DOI: 10.17188/1683239
title: Materials Data on TlMo2P3O13 by Materials Project

description: Mo2TlP3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.16 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.16 Å. Tl1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ and one Tl1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+, one Tl1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1683240
title: Materials Data on Li24Mn5Cr7O36 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: 10.17188/1683241
title: Materials Data on MnP2O7 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: 10.17188/1683242
title: Materials Data on KS by Materials Project

description: SK1 is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S1- atoms. All K–S bond lengths are 3.32 Å. S1- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1683243
title: Materials Data on SiO2 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: 10.17188/1683244
title: Materials Data on K2NaMnF6 by Materials Project

description: K2NaMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (2.94 Å) and eight longer (3.02 Å) K–F bond lengths. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.26 Å) Na–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.11 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Mn3+ atom. In the second F1- site, F1- is bonded to four equivalent K1+, one Na1+, and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FK4NaMn octahedra. The corner-sharing octahedra tilt angles range from 0–3°.