cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733091
title: Materials Data on Lu3Ni11Ge4 by Materials Project

description: Lu3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Lu–Ni bond distances ranging from 2.88–2.94 Å. There are one shorter (2.79 Å) and four longer (3.06 Å) Lu–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.74 Å. There are two shorter (2.56 Å) and one longer (2.63 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Lu, eight Ni, and two equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Lu and eight Ni atoms to form a mixture of distorted face and corner-sharing GeLu4Ni8 cuboctahedra.
DOI: 10.17188/1733092
title: Materials Data on LiVPCO7 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: 10.17188/1733093
title: Materials Data on In2AgSe3I by Materials Project

description: AgIn2Se3I is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one I1- atom to form AgSe3I trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. All Ag–Se bond lengths are 2.65 Å. The Ag–I bond length is 3.05 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six equivalent InSe4I2 octahedra. All In–Se bond lengths are 2.85 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form InSe4I2 octahedra that share corners with six equivalent AgSe3I trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.75 Å. Both In–I bond lengths are 3.11 Å. Se2- is bonded to one Ag1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeIn3Ag tetrahedra. I1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.
DOI: 10.17188/1733094
title: Materials Data on AlFe(WO4)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: 10.17188/1733095
title: Materials Data on Ba5Mg18Ge13 by Materials Project

description: Ba5Mg18Ge13 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to nine Mg and six equivalent Ge atoms. There are six shorter (3.70 Å) and three longer (3.74 Å) Ba–Mg bond lengths. All Ba–Ge bond lengths are 3.47 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to eight Mg and eight Ge atoms. There are a spread of Ba–Mg bond distances ranging from 3.63–3.87 Å. There are a spread of Ba–Ge bond distances ranging from 3.28–3.78 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to five Ge atoms. There are one shorter (2.78 Å) and four longer (3.20 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.87 Å. In the third Mg site, Mg is bonded to three Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa3Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.78–2.88 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and four Ge atoms to form a mixture of corner, edge, and face-sharing MgBa2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.72–2.78 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four Mg, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ba and seven Mg atoms.
DOI: 10.17188/1733096
title: Materials Data on NaMn3CuH24(SO6)4 by Materials Project

description: NaMn3CuH24(SO6)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Na–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SCuO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. Cu2+ is bonded in a tetrahedral geometry to four S atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Cu–S bond lengths. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to one Cu2+ and three equivalent O2- atoms to form distorted SCuO3 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent SCuO3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All S–O bond lengths are 1.53 Å. In the second S site, S is bonded to one Cu2+ and three O2- atoms to form distorted SCuO3 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with three SCuO3 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of S–O bond distances ranging from 1.51–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one S atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one S atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn7+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one S atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one S atom.
DOI: 10.17188/1733098
title: Materials Data on Tb3ZnAu5 by Materials Project

description: Tb3Au5Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.37 Å. The Tb–Zn bond length is 3.16 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.42 Å. The Tb–Zn bond length is 3.23 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 2.95–3.67 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 3.01–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to six Tb, five Au, and two Zn atoms. There are a spread of Au–Au bond distances ranging from 2.89–3.16 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to six Tb, four Au, and one Zn atom. There are a spread of Au–Au bond distances ranging from 2.92–3.24 Å. The Au–Zn bond length is 2.72 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to six Tb, four Au, and one Zn atom. There are one shorter (2.94 Å) and one longer (3.25 Å) Au–Au bond lengths. The Au–Zn bond length is 2.69 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and six Au atoms. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one Tb and six Au atoms.
DOI: 10.17188/1733099
title: Materials Data on ScP2H5O9 by Materials Project

description: ScP2H5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.63 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one P5+ atom.
DOI: 10.17188/1733100
title: Materials Data on TiZnF6 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: 10.17188/1733101
title: Materials Data on NaMgH2SO5 by Materials Project

description: NaMgH2SO5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NaMgH2SO5 sheet oriented in the (-1, 0, 1) direction. Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. Mg is bonded in a linear geometry to two equivalent O atoms. Both Mg–O bond lengths are 2.09 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO4 trigonal pyramids. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Mg, and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two equivalent H atoms.
DOI: 10.17188/1733103
title: Materials Data on La3GaCuSe7 by Materials Project

description: La3CuGaSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. Cu2+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.40 Å) and three longer (2.44 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Ga3+ atom.
DOI: 10.17188/1733104
title: Materials Data on Li5Fe(CO3)4 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: 10.17188/1733105
title: Materials Data on Lu3Fe5O12 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: 10.17188/1733106
title: Materials Data on CaSnPt by Materials Project

description: CaPtSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to six equivalent Pt and six equivalent Sn atoms. There are a spread of Ca–Pt bond distances ranging from 3.10–3.63 Å. There are a spread of Ca–Sn bond distances ranging from 3.28–3.40 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Pt atoms.
DOI: 10.17188/1733107
title: Materials Data on Ba2CdOsO6 by Materials Project

description: Ba2OsCdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent OsO6 octahedra, and faces with four equivalent CdO6 octahedra. All Ba–O bond lengths are 2.99 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.28 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Os6+, and one Cd2+ atom.
DOI: 10.17188/1733108
title: Materials Data on La2SnHg by Materials Project

description: La2HgSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Sn atoms. All La–Hg bond lengths are 3.41 Å. All La–Sn bond lengths are 3.41 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1733109
title: Materials Data on DyGePd by Materials Project

description: DyPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Dy–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Dy–Ge bond distances ranging from 3.07–3.23 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Dy, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.84 Å. There are two shorter (2.53 Å) and one longer (2.81 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Dy, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1733110
title: Materials Data on AgBi2WO8 by Materials Project

description: WAgBi2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, and corners with two equivalent AgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. Ag2+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with two equivalent WO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Ag–O bond distances ranging from 2.01–2.45 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent WO6 octahedra, corners with two equivalent AgO4 trigonal pyramids, edges with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Bi–O bond distances ranging from 2.07–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent WO6 octahedra, corners with two equivalent AgO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of Bi–O bond distances ranging from 2.37–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag2+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded to one Ag2+ and three Bi4+ atoms to form edge-sharing OAgBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag2+ and one Bi4+ atom.
DOI: 10.17188/1733111
title: Materials Data on Ca3Sc3N5 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: 10.17188/1733112
title: Materials Data on NaTl2Hg by Materials Project

description: NaHgTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaHgTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.18 Å. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 2.94 Å. Tl is bonded in a linear geometry to one Na and one Hg atom.
DOI: 10.17188/1733115
title: Materials Data on ScTe3 by Materials Project

description: ScTe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Te1- atoms to form a mixture of distorted corner and face-sharing ScTe12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.58 Å) Sc–Te bond lengths. Te1- is bonded in a 2-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1733116
title: Materials Data on Cs2LiBiBr6 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