cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708665
title: Materials Data on Mn3VP4 by Materials Project

description: VMn3P4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to six P+2.75- atoms to form distorted VP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent VP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of V–P bond distances ranging from 2.32–2.45 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with four equivalent VP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent VP6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Mn–P bond distances ranging from 2.30–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent VP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–P bond distances ranging from 2.30–2.41 Å. In the third Mn2+ site, Mn2+ is bonded to six P+2.75- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent VP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–P bond distances ranging from 2.26–2.38 Å. There are four inequivalent P+2.75- sites. In the first P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to one V5+ and five Mn2+ atoms. In the second P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to one V5+ and five Mn2+ atoms. In the third P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to two equivalent V5+ and four Mn2+ atoms. In the fourth P+2.75- site, P+2.75- is bonded in a 6-coordinate geometry to two equivalent V5+ and four Mn2+ atoms.
DOI: 10.17188/1708666
title: Materials Data on GdCdAg2 by Materials Project

description: GdAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Gd–Ag bond lengths are 3.06 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Cd atoms. All Ag–Cd bond lengths are 3.06 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1708667
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is trigonal omega-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six CeSe2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Ce–Se bond lengths are 2.94 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Ce4+ atoms.
DOI: 10.17188/1708668
title: Materials Data on Te3(W2N)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: 10.17188/1708669
title: Materials Data on NbFeO4 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: 10.17188/1708671
title: Materials Data on K3AsF6 by Materials Project

description: K3AsF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent AsF6 octahedra. All K–F bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to five K1+ and one As3+ atom.
DOI: 10.17188/1708673
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Sn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sn atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with twelve MgMg9Sn3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sn bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve MgMg9Sn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.21 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.
DOI: 10.17188/1708674
title: Materials Data on Mn3NbNi2(PO4)6 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: 10.17188/1708676
title: Materials Data on ScHO2 by Materials Project

description: ScOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.12–2.28 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sc3+ and one H1+ atom.
DOI: 10.17188/1708677
title: Materials Data on KV(IO4)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: 10.17188/1708679
title: Materials Data on Mg2AgPd by Materials Project

description: Mg2PdAg is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ag atoms. All Mg–Pd bond lengths are 2.78 Å. All Mg–Ag bond lengths are 2.88 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1708680
title: Materials Data on Rb2ScAgI6 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: 10.17188/1708681
title: Materials Data on Mg2Mn3WS8 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: 10.17188/1708682
title: Materials Data on Ba2CdGe by Materials Project

description: Ba2CdGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2CdGe ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Cd and one Ge atom. The Ba–Cd bond length is 3.84 Å. The Ba–Ge bond length is 2.94 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms. Ge is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1708684
title: Materials Data on Sr2YAlV2O7 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: 10.17188/1708685
title: Materials Data on Al2Fe2O7 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: 10.17188/1708686
title: Materials Data on K2TlBiF6 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: 10.17188/1708687
title: Materials Data on Dy(BRu)4 by Materials Project

description: Dy(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Dy–B bond distances ranging from 2.98–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.14–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Dy3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1708688
title: Materials Data on Ba3Sc3N5 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: 10.17188/1708689
title: Materials Data on CsUCl4O3 by Materials Project

description: CsUO3Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two O and eight Cl atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–3.86 Å. U is bonded in a 3-coordinate geometry to three O and six Cl atoms. There are a spread of U–O bond distances ranging from 1.85–1.94 Å. There are a spread of U–Cl bond distances ranging from 2.77–3.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent U atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to two equivalent Cs and one U atom.
DOI: 10.17188/1708690
title: Materials Data on Sc4Ge6Ir7 by Materials Project

description: Sc4Ir7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Ir and six equivalent Ge atoms to form ScGe6Ir6 cuboctahedra that share corners with twelve equivalent ScGe6Ir6 cuboctahedra, faces with six equivalent ScGe6Ir6 cuboctahedra, and faces with two equivalent IrGe6 octahedra. All Sc–Ir bond lengths are 2.90 Å. All Sc–Ge bond lengths are 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ge atoms to form IrGe6 octahedra that share faces with eight equivalent ScGe6Ir6 cuboctahedra. All Ir–Ge bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms.
DOI: 10.17188/1708691
title: Materials Data on RbNa2CrF6 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: 10.17188/1708692
title: Materials Data on MgSc2Au by Materials Project

description: MgSc2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgSc2Au ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Sc atoms. Both Mg–Sc bond lengths are 3.22 Å. Sc is bonded in a distorted linear geometry to one Mg and one Au atom. The Sc–Au bond length is 2.58 Å. Au is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1708693
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Mg and four equivalent Bi atoms to form distorted MgMg2Bi4 cuboctahedra that share corners with twelve equivalent BiMg9 cuboctahedra, corners with sixteen MgMg2Bi4 cuboctahedra, edges with ten MgMg2Bi4 cuboctahedra, and faces with two equivalent MgMg2Bi4 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Bi atoms to form distorted MgMg6Bi6 cuboctahedra that share corners with six equivalent BiMg9 cuboctahedra, corners with eighteen MgMg2Bi4 cuboctahedra, edges with six equivalent BiMg9 cuboctahedra, edges with eighteen MgMg2Bi4 cuboctahedra, and faces with two equivalent BiMg9 cuboctahedra. All Mg–Bi bond lengths are 3.35 Å. Bi is bonded to nine Mg atoms to form distorted BiMg9 cuboctahedra that share corners with eighteen equivalent BiMg9 cuboctahedra, corners with twenty-one MgMg2Bi4 cuboctahedra, edges with three equivalent MgMg6Bi6 cuboctahedra, a faceface with one MgMg6Bi6 cuboctahedra, and faces with four equivalent BiMg9 cuboctahedra.
DOI: 10.17188/1708694
title: Materials Data on TiNi by Materials Project

description: NiTi crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ni atoms to form a mixture of distorted edge and corner-sharing TiNi8 hexagonal bipyramids. There are a spread of Ti–Ni bond distances ranging from 2.33–2.62 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti and five Ni atoms. All Ti–Ti bond lengths are 2.60 Å. There are a spread of Ti–Ni bond distances ranging from 2.35–2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ti atoms to form a mixture of edge and corner-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni is bonded in a 8-coordinate geometry to five Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.60 Å.
DOI: 10.17188/1708695
title: Materials Data on Sb(Cl3O)2 by Materials Project

description: Sb(OCl3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb(OCl3)2 clusters. Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.48 Å. O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 2.40 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Sb and one O atom.
DOI: 10.17188/1708696
title: Materials Data on Ga2Ni7Ge2 by Materials Project

description: Ni7Ga2Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni, three equivalent Ga, and three equivalent Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.64 Å. All Ni–Ga bond lengths are 2.62 Å. All Ni–Ge bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three equivalent Ga, and three equivalent Ge atoms. There are one shorter (2.48 Å) and three longer (2.60 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.61 Å. All Ni–Ge bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to six Ni, two Ga, and three equivalent Ge atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Ni–Ga bond lengths. All Ni–Ge bond lengths are 2.30 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six equivalent Ni, three equivalent Ga, and two equivalent Ge atoms. All Ni–Ga bond lengths are 2.30 Å. Both Ni–Ge bond lengths are 2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to eleven Ni atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. Ge is bonded in a 10-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1708697
title: Materials Data on NaTi2O4 by Materials Project

description: NaTi2O4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to one Na1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti+3.50+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra and edges with four equivalent ONa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.50+ atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with four equivalent ONa2Ti3 trigonal bipyramids and edges with four equivalent ONa2Ti2 tetrahedra.
DOI: 10.17188/1708698
title: Materials Data on TmIn2Sn by Materials Project

description: TmIn2Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to eight equivalent In and four equivalent Sn atoms to form TmIn8Sn4 cuboctahedra that share corners with twelve equivalent TmIn8Sn4 cuboctahedra, edges with eight equivalent SnTm4In8 cuboctahedra, edges with sixteen equivalent InTm4In4Sn4 cuboctahedra, faces with four equivalent SnTm4In8 cuboctahedra, faces with six equivalent TmIn8Sn4 cuboctahedra, and faces with eight equivalent InTm4In4Sn4 cuboctahedra. All Tm–In bond lengths are 3.31 Å. All Tm–Sn bond lengths are 3.23 Å. In is bonded to four equivalent Tm, four equivalent In, and four equivalent Sn atoms to form InTm4In4Sn4 cuboctahedra that share corners with twelve equivalent InTm4In4Sn4 cuboctahedra, edges with eight equivalent TmIn8Sn4 cuboctahedra, edges with eight equivalent InTm4In4Sn4 cuboctahedra, edges with eight equivalent SnTm4In8 cuboctahedra, faces with four equivalent TmIn8Sn4 cuboctahedra, faces with four equivalent SnTm4In8 cuboctahedra, and faces with ten equivalent InTm4In4Sn4 cuboctahedra. All In–In bond lengths are 3.23 Å. All In–Sn bond lengths are 3.31 Å. Sn is bonded to four equivalent Tm and eight equivalent In atoms to form SnTm4In8 cuboctahedra that share corners with twelve equivalent SnTm4In8 cuboctahedra, edges with eight equivalent TmIn8Sn4 cuboctahedra, edges with sixteen equivalent InTm4In4Sn4 cuboctahedra, faces with four equivalent TmIn8Sn4 cuboctahedra, faces with six equivalent SnTm4In8 cuboctahedra, and faces with eight equivalent InTm4In4Sn4 cuboctahedra.
DOI: 10.17188/1708700
title: Materials Data on LiCrPO4 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: 10.17188/1708701
title: Materials Data on Mg4SnGe by Materials Project

description: Mg4SnGe crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg, three equivalent Sn, and three equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing MgMg6Sn3Ge3 cuboctahedra. All Mg–Mg bond lengths are 2.88 Å. All Mg–Sn bond lengths are 3.38 Å. All Mg–Ge bond lengths are 3.38 Å. Sn is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms. Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.