cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678342
title: Materials Data on Dy5Ge3C by Materials Project

description: Dy5Ge3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.04–3.06 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to five Ge and two equivalent C atoms. There are a spread of Dy–Ge bond distances ranging from 3.01–3.60 Å. Both Dy–C bond lengths are 2.48 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to five Ge and two equivalent C atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.58 Å. Both Dy–C bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Dy atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Dy atoms. C is bonded to six Dy atoms to form face-sharing CDy6 octahedra.
DOI: 10.17188/1678343
title: Materials Data on LiV(PO3)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: 10.17188/1678344
title: Materials Data on Rb2ScAuI6 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: 10.17188/1678345
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form distorted CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with eight equivalent CaCa2Mg10 cuboctahedra, edges with ten MgCa6Mg6 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa6Mg6 cuboctahedra. Both Ca–Ca bond lengths are 3.47 Å. There are a spread of Ca–Mg bond distances ranging from 3.39–3.48 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Ca and six Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with seven equivalent CaCa2Mg10 cuboctahedra, edges with eleven equivalent MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa6Mg6 cuboctahedra. There are two shorter (3.32 Å) and four longer (3.47 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with twelve MgCa6Mg6 cuboctahedra, edges with three equivalent CaCa2Mg10 cuboctahedra, edges with fifteen MgCa6Mg6 cuboctahedra, faces with eight equivalent CaCa2Mg10 cuboctahedra, and faces with twelve MgCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.47 Å.
DOI: 10.17188/1678346
title: Materials Data on Mo12PN3O61 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: 10.17188/1678347
title: Materials Data on Li3V3P8O29 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: 10.17188/1678348
title: Materials Data on Tl3H by Materials Project

description: (Tl)6H2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrogen molecules and six thallium molecules.
DOI: 10.17188/1678349
title: Materials Data on CaCrP2O7 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: 10.17188/1678350
title: Materials Data on RbPr(ClO)4 by Materials Project

description: RbPr(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Rb–O bond lengths. There are two shorter (3.22 Å) and two longer (3.61 Å) Rb–Cl bond lengths. Pr is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Pr–O bond lengths are 2.42 Å. There are two shorter (2.72 Å) and two longer (3.04 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Pr and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Pr atom.
DOI: 10.17188/1678351
title: Materials Data on BaMg6Sn by Materials Project

description: BaMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Sn atoms to form a mixture of corner and face-sharing BaMg10Sn2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.43–3.58 Å. Both Ba–Sn bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, eight Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.24–3.40 Å. The Mg–Sn bond length is 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four Mg, and two equivalent Sn atoms. There are one shorter (3.10 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Sn is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1678352
title: Materials Data on Sm2CuSe2O by Materials Project

description: Sm2CuSe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sm2CuSe2O ribbon oriented in the (0, 0, 1) direction. Sm+2.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Sm–Se bond length is 2.86 Å. The Sm–O bond length is 2.09 Å. Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.24 Å. Se2- is bonded in a linear geometry to one Sm+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent Sm+2.50+ atoms.
DOI: 10.17188/1678353
title: Materials Data on ThMnAl by Materials Project

description: ThMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Th, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.47 Å) Th–Th bond lengths. There are two shorter (3.12 Å) and four longer (3.28 Å) Th–Mn bond lengths. There are four shorter (3.24 Å) and two longer (3.26 Å) Th–Al bond lengths. Mn is bonded to six equivalent Th, two equivalent Mn, and four equivalent Al atoms to form MnTh6Mn2Al4 cuboctahedra that share corners with eight equivalent AlTh6Mn4Al2 cuboctahedra, corners with ten equivalent MnTh6Mn2Al4 cuboctahedra, edges with six equivalent MnTh6Mn2Al4 cuboctahedra, faces with six equivalent MnTh6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlTh6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.79 Å. All Mn–Al bond lengths are 2.75 Å. Al is bonded to six equivalent Th, four equivalent Mn, and two equivalent Al atoms to form AlTh6Mn4Al2 cuboctahedra that share corners with eight equivalent MnTh6Mn2Al4 cuboctahedra, corners with ten equivalent AlTh6Mn4Al2 cuboctahedra, edges with six equivalent AlTh6Mn4Al2 cuboctahedra, faces with six equivalent AlTh6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnTh6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1678354
title: Materials Data on LiMnPO5 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: 10.17188/1678355
title: Materials Data on Sr3Cr2O8 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: 10.17188/1678356
title: Materials Data on InAg3F6 by Materials Project

description: Ag3InF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent AgF6 octahedra, and faces with four equivalent InF6 octahedra. All Ag–F bond lengths are 3.14 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.34 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.09 Å. F1- is bonded in a distorted linear geometry to five Ag1+ and one In3+ atom.
DOI: 10.17188/1678357
title: Materials Data on GdErAl6 by Materials Project

description: ErGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve equivalent ErAl12 cuboctahedra, edges with twelve equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Er–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, corners with twelve equivalent AlGd2Er2Al8 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.09 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent GdAl12 cuboctahedra, corners with fourteen equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.93 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.73 Å.
DOI: 10.17188/1678358
title: Materials Data on Ba2In2(PO4)3 by Materials Project

description: Ba2In2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.78 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to fifteen O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.39 Å. There are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. In the second In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.38 Å) and three longer (2.42 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one In+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one In+2.50+, and one P5+ atom.
DOI: 10.17188/1678359
title: Materials Data on Li5Mn8(BO3)8 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: 10.17188/1678360
title: Materials Data on Ti16Hg4N5 by Materials Project

description: Ti7(HgN)2Ti9Hg2N3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Ti7(HgN)2 sheet oriented in the (0, 0, 1) direction and one Ti9Hg2N3 sheet oriented in the (0, 0, 1) direction. In the Ti7(HgN)2 sheet, there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to one Ti, one Hg, and four equivalent N atoms. The Ti–Ti bond length is 2.37 Å. The Ti–Hg bond length is 2.79 Å. All Ti–N bond lengths are 2.98 Å. In the second Ti site, Ti is bonded in a distorted single-bond geometry to one Hg atom. The Ti–Hg bond length is 2.83 Å. In the third Ti site, Ti is bonded to two equivalent Ti and four equivalent N atoms to form a mixture of distorted edge, face, and corner-sharing TiTi2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ti–Ti bond lengths are 1.99 Å. All Ti–N bond lengths are 2.42 Å. In the fourth Ti site, Ti is bonded to six Ti atoms to form corner-sharing TiTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. Hg is bonded in a linear geometry to two Ti atoms. N is bonded in a 4-coordinate geometry to eight Ti atoms. In the Ti9Hg2N3 sheet, there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent N atoms to form TiTi8N4 cuboctahedra that share corners with four equivalent TiTi8N4 cuboctahedra, corners with eight equivalent HgTi8 hexagonal bipyramids, faces with four equivalent TiTi8N4 cuboctahedra, faces with four equivalent NTi12 cuboctahedra, and faces with two equivalent HgTi8 hexagonal bipyramids. All Ti–Ti bond lengths are 2.56 Å. All Ti–N bond lengths are 2.81 Å. In the second Ti site, Ti is bonded in a distorted linear geometry to two equivalent Hg and two equivalent N atoms. Both Ti–Hg bond lengths are 3.00 Å. Both Ti–N bond lengths are 2.00 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Ti, two equivalent Hg, and two equivalent N atoms. Both Ti–Hg bond lengths are 3.01 Å. Both Ti–N bond lengths are 2.56 Å. Hg is bonded to eight Ti atoms to form distorted HgTi8 hexagonal bipyramids that share corners with four equivalent TiTi8N4 cuboctahedra, edges with four equivalent NTi12 cuboctahedra, edges with four equivalent HgTi8 hexagonal bipyramids, and a faceface with one TiTi8N4 cuboctahedra. There are two inequivalent N sites. In the first N site, N is bonded in a square co-planar geometry to four equivalent Ti atoms. In the second N site, N is bonded to twelve Ti atoms to form NTi12 cuboctahedra that share corners with four equivalent NTi12 cuboctahedra, edges with eight equivalent HgTi8 hexagonal bipyramids, faces with four equivalent TiTi8N4 cuboctahedra, and faces with four equivalent NTi12 cuboctahedra.
DOI: 10.17188/1678361
title: Materials Data on V6CoIr by Materials Project

description: V6IrCo crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ir, and two equivalent Co atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) V–V bond lengths. Both V–Ir bond lengths are 2.65 Å. Both V–Co bond lengths are 2.63 Å. Ir is bonded to twelve equivalent V atoms to form IrV12 cuboctahedra that share edges with six equivalent IrV12 cuboctahedra and faces with eight equivalent CoV12 cuboctahedra. Co is bonded to twelve equivalent V atoms to form CoV12 cuboctahedra that share edges with six equivalent CoV12 cuboctahedra and faces with eight equivalent IrV12 cuboctahedra.
DOI: 10.17188/1678362
title: Materials Data on Al11(PO4)12 by Materials Project

description: Al11(PO4)12 is Low Tridymite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.90 Å) Al–O bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.
DOI: 10.17188/1678363
title: Materials Data on H7C4(N3O2)3 by Materials Project

description: C3H7N6C(NO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ac1nqml1 molecules and four trinitromethane molecules.
DOI: 10.17188/1678364
title: Materials Data on Sc2TlOs by Materials Project

description: Sc2OsTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2OsTl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Os and one Tl atom. The Sc–Os bond length is 2.24 Å. The Sc–Tl bond length is 3.01 Å. Os is bonded in a linear geometry to two equivalent Sc atoms. Tl is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1678365
title: Materials Data on Yb3Tm by Materials Project

description: Yb3Tm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Tm atoms to form YbYb8Tm4 cuboctahedra that share corners with four equivalent TmYb12 cuboctahedra, corners with fourteen equivalent YbYb8Tm4 cuboctahedra, edges with six equivalent TmYb12 cuboctahedra, edges with twelve equivalent YbYb8Tm4 cuboctahedra, faces with four equivalent TmYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Tm4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.65–3.84 Å. There are two shorter (3.69 Å) and two longer (3.75 Å) Yb–Tm bond lengths. Tm is bonded to twelve equivalent Yb atoms to form TmYb12 cuboctahedra that share corners with six equivalent TmYb12 cuboctahedra, corners with twelve equivalent YbYb8Tm4 cuboctahedra, edges with eighteen equivalent YbYb8Tm4 cuboctahedra, faces with eight equivalent TmYb12 cuboctahedra, and faces with twelve equivalent YbYb8Tm4 cuboctahedra.