cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746102
title: Materials Data on MgTi2MnO6 by Materials Project

description: MgTi2MnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are three shorter (2.08 Å) and three longer (2.20 Å) Mg–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are three shorter (1.89 Å) and three longer (2.12 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are three shorter (2.13 Å) and three longer (2.28 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OMgTi2Mn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two Ti4+, and one Mn2+ atom.
DOI: 10.17188/1746103
title: Materials Data on Mo9O26 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: 10.17188/1746104
title: Materials Data on CsZnN 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: 10.17188/1746105
title: Materials Data on PtC4I4N by Materials Project

description: Pt2C4NI8(C)2C2N crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; and two Pt2C4NI8 ribbons oriented in the (0, 1, 0) direction. In each Pt2C4NI8 ribbon, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pt–I bond distances ranging from 2.65–2.79 Å. In the second Pt2- site, Pt2- is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Pt–I bond distances ranging from 2.57–2.64 Å. There are two inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a bent 150 degrees geometry to one C+2.25+ and one I1- atom. The C–C bond length is 1.25 Å. The C–I bond length is 1.98 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–N bond length is 1.26 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent C+2.25+ atoms. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two Pt2- atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Pt2- atom. In the seventh I1- site, I1- is bonded in a trigonal non-coplanar geometry to one Pt2- and two equivalent C+2.25+ atoms.
DOI: 10.17188/1746106
title: Materials Data on Ba20Zn5Hg99 by Materials Project

description: Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.
DOI: 10.17188/1746107
title: Materials Data on BrO3 by Materials Project

description: BrO3 crystallizes in the orthorhombic Aea2 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and four BrO ribbons oriented in the (0, 0, 1) direction. In each BrO ribbon, O is bonded in a linear geometry to two equivalent Br atoms. Both O–Br bond lengths are 1.95 Å. Br is bonded in a linear geometry to two equivalent O atoms.
DOI: 10.17188/1746108
title: Materials Data on KRb2AsCl6 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: 10.17188/1746109
title: Materials Data on Dy6FeBi2 by Materials Project

description: Dy6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Dy–Fe bond lengths are 2.83 Å. Both Dy–Bi bond lengths are 3.31 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Dy–Fe bond length is 3.28 Å. All Dy–Bi bond lengths are 3.31 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1746110
title: Materials Data on LiMn6N7 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: 10.17188/1746111
title: Materials Data on NiH20S2(NO7)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: 10.17188/1746112
title: Materials Data on SrMg3 by Materials Project

description: SrMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Mg atoms to form a mixture of corner and face-sharing SrMg12 cuboctahedra. All Sr–Mg bond lengths are 3.49 Å. Mg is bonded in a distorted square co-planar geometry to four equivalent Sr atoms.
DOI: 10.17188/1746113
title: Materials Data on CuH12(NO6)2 by Materials Project

description: Cu(H2O)6(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two copper hexahydrate molecules and four nitric acid molecules.
DOI: 10.17188/1746114
title: Materials Data on Co4GeN4 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: 10.17188/1746115
title: Materials Data on Tb9Mg5Ni4 by Materials Project

description: Mg5Tb9Ni4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.11 Å. There are four shorter (3.32 Å) and four longer (3.43 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. All Mg–Tb bond lengths are 3.28 Å. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.92 Å. In the third Tb site, Tb is bonded in a square co-planar geometry to four equivalent Ni atoms. All Tb–Ni bond lengths are 2.94 Å. Ni is bonded in a 7-coordinate geometry to seven Tb atoms.
DOI: 10.17188/1746116
title: Materials Data on V2CuO6 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: 10.17188/1746117
title: Materials Data on Nd3Zn by Materials Project

description: Nd3Zn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Zn atoms to form distorted NdNd8Zn4 cuboctahedra that share corners with twelve equivalent NdNd8Zn4 cuboctahedra, edges with eight equivalent ZnNd12 cuboctahedra, edges with sixteen NdNd8Zn4 cuboctahedra, faces with four equivalent ZnNd12 cuboctahedra, and faces with fourteen NdNd8Zn4 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.47 Å) Nd–Nd bond lengths. All Nd–Zn bond lengths are 3.47 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent Zn atoms to form distorted NdNd8Zn4 cuboctahedra that share corners with four equivalent NdNd8Zn4 cuboctahedra, corners with eight equivalent ZnNd12 cuboctahedra, edges with twenty-four NdNd8Zn4 cuboctahedra, faces with six equivalent ZnNd12 cuboctahedra, and faces with twelve NdNd8Zn4 cuboctahedra. All Nd–Zn bond lengths are 3.40 Å. Zn is bonded to twelve Nd atoms to form ZnNd12 cuboctahedra that share corners with four equivalent ZnNd12 cuboctahedra, corners with eight equivalent NdNd8Zn4 cuboctahedra, edges with eight equivalent ZnNd12 cuboctahedra, edges with sixteen equivalent NdNd8Zn4 cuboctahedra, faces with four equivalent ZnNd12 cuboctahedra, and faces with fourteen NdNd8Zn4 cuboctahedra.
DOI: 10.17188/1746118
title: Materials Data on LaB3F12 by Materials Project

description: LaB3F12 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.62 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.36 Å) and three longer (1.44 Å) B–F bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is one shorter (1.36 Å) and three longer (1.43 Å) B–F bond length. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one La3+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one La3+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom. The F–B bond length is 1.43 Å. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one La3+ and one B3+ atom.
DOI: 10.17188/1746119
title: Materials Data on Ta2VO6 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: 10.17188/1746120
title: Materials Data on XeNO3F by Materials Project

description: XeNO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNO3F clusters. Xe is bonded in a linear geometry to one O and one F atom. The Xe–O bond length is 2.23 Å. The Xe–F bond length is 2.11 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.39 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Xe and one N atom. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1746121
title: Materials Data on NaGdTiNbO6F by Materials Project

description: NaGdTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent GdO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.60 Å) and four longer (2.70 Å) Na–O bond lengths. Both Na–F bond lengths are 2.22 Å. Gd3+ is bonded to six O2- and two equivalent F1- atoms to form distorted GdO6F2 hexagonal bipyramids that share edges with two equivalent GdO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.48 Å) and two longer (2.58 Å) Gd–O bond lengths. Both Gd–F bond lengths are 2.27 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent GdO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–46°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Gd3+ atoms to form corner-sharing FNa2Gd2 tetrahedra.
DOI: 10.17188/1746122
title: Materials Data on UVS3 by Materials Project

description: UVS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. U3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.69–3.13 Å. V3+ is bonded to six S2- atoms to form corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are two shorter (2.43 Å) and four longer (2.48 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded to two equivalent U3+ and two equivalent V3+ atoms to form distorted corner-sharing SU2V2 trigonal pyramids.
DOI: 10.17188/1746123
title: Materials Data on Li2V2F7 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: 10.17188/1746125
title: Materials Data on K2As2Pt by Materials Project

description: K2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.38 Å) and four longer (3.78 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.34 Å) and four longer (3.65 Å) K–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.47 Å.
DOI: 10.17188/1746126
title: Materials Data on LiCo2OF3 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: 10.17188/1746127
title: Materials Data on CeSm by Materials Project

description: SmCe is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with eighteen equivalent SmCe6Sm6 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with eight equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å. All Sm–Ce bond lengths are 3.56 Å. Ce is bonded to six equivalent Sm and six equivalent Ce atoms to form CeCe6Sm6 cuboctahedra that share corners with twelve equivalent CeCe6Sm6 cuboctahedra, edges with twelve equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with six equivalent CeCe6Sm6 cuboctahedra, and faces with twelve equivalent SmCe6Sm6 cuboctahedra. All Ce–Ce bond lengths are 3.51 Å.