cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711072
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Sr bond lengths are 4.27 Å. All Sr–Mg bond lengths are 3.61 Å. In the second Sr site, Sr is bonded to twelve Sr atoms to form SrSr12 cuboctahedra that share corners with six equivalent SrSr12 cuboctahedra, corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with twelve equivalent SrSr12 cuboctahedra, faces with twelve equivalent SrSr12 cuboctahedra, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (4.21 Å) and six longer (4.23 Å) Sr–Sr bond lengths. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent SrSr12 cuboctahedra, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one SrSr12 cuboctahedra. All Mg–Mg bond lengths are 3.05 Å.
DOI: 10.17188/1711073
title: Materials Data on HfSiW by Materials Project

description: HfWSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to five W and seven Si atoms. There are a spread of Hf–W bond distances ranging from 3.07–3.09 Å. There are a spread of Hf–Si bond distances ranging from 3.05–3.12 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to seven W and five Si atoms. There are a spread of Hf–W bond distances ranging from 3.05–3.10 Å. There are a spread of Hf–Si bond distances ranging from 2.98–3.13 Å. There are three inequivalent W sites. In the first W site, W is bonded to six Hf and six Si atoms to form WHf6Si6 cuboctahedra that share corners with four equivalent SiHf6Si2W4 cuboctahedra, corners with fourteen WHf6Si6 cuboctahedra, edges with six WHf6Si2W4 cuboctahedra, faces with four equivalent WHf6Si2W4 cuboctahedra, and faces with six equivalent SiHf6Si2W4 cuboctahedra. There are a spread of W–Si bond distances ranging from 2.55–2.64 Å. In the second W site, W is bonded to six Hf, four W, and two equivalent Si atoms to form distorted WHf6Si2W4 cuboctahedra that share corners with four equivalent SiHf6Si2W4 cuboctahedra, corners with eight WHf6Si2W4 cuboctahedra, edges with two equivalent WHf6Si2W4 cuboctahedra, faces with six equivalent SiHf6Si2W4 cuboctahedra, and faces with ten WHf6Si6 cuboctahedra. There are a spread of W–W bond distances ranging from 2.57–2.70 Å. Both W–Si bond lengths are 2.61 Å. In the third W site, W is bonded to six Hf, four equivalent W, and two equivalent Si atoms to form distorted WHf6Si2W4 cuboctahedra that share corners with four equivalent SiHf6Si2W4 cuboctahedra, corners with six WHf6Si6 cuboctahedra, edges with six WHf6Si2W4 cuboctahedra, faces with six equivalent SiHf6Si2W4 cuboctahedra, and faces with eight equivalent WHf6Si2W4 cuboctahedra. Both W–Si bond lengths are 2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Hf, four W, and two equivalent Si atoms to form distorted SiHf6Si2W4 cuboctahedra that share corners with eight WHf6Si6 cuboctahedra, edges with six equivalent SiHf6Si2W4 cuboctahedra, faces with two equivalent SiHf6Si2W4 cuboctahedra, and faces with twelve WHf6Si6 cuboctahedra. Both Si–Si bond lengths are 2.73 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to six Hf, two equivalent W, and four Si atoms. There are one shorter (2.46 Å) and one longer (2.85 Å) Si–Si bond lengths.
DOI: 10.17188/1711074
title: Materials Data on SiO2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711076
title: Materials Data on KDyP2H4O9 by Materials Project

description: KDyP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.68–2.92 Å. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.26–2.48 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 DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent DyO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are four 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 0.98 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Dy3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1711077
title: Materials Data on MnVO4 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: 10.17188/1711078
title: Materials Data on CsFeCoF6 by Materials Project

description: CsCoFeF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with six equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.18–3.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.94 Å) and two longer (2.01 Å) Fe–F bond length. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent FeF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are two shorter (2.00 Å) and four longer (2.08 Å) Co–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one Co2+ atom.
DOI: 10.17188/1711079
title: Materials Data on Cu2Ag(SO5)2 by Materials Project

description: AgCu2(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are six shorter (2.69 Å) and two longer (2.71 Å) Ag–O bond lengths. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.53 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+, two equivalent Cu+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ag3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu+2.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1711080
title: Materials Data on Li2VOF4 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: 10.17188/1711081
title: Materials Data on Na2MnCoNiO6 by Materials Project

description: Na2MnCoNiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Mn2+, and two equivalent Ni4+ atoms to form distorted ONa2MnNi2 trigonal bipyramids that share corners with four equivalent ONa2CoNi2 square pyramids, corners with three ONa2MnCo2 trigonal bipyramids, edges with three ONa2Co2Ni square pyramids, and edges with three ONa2Mn2Co trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Co4+, and one Ni4+ atom to form ONa2Co2Ni square pyramids that share corners with six ONa2MnCo2 trigonal bipyramids, edges with four ONa2Co2Ni square pyramids, and edges with three ONa2MnNi2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, two equivalent Mn2+, and one Co4+ atom to form distorted ONa2Mn2Co trigonal bipyramids that share corners with five ONa2CoNi2 square pyramids, corners with two equivalent ONa2MnCo2 trigonal bipyramids, an edgeedge with one ONa2CoNi2 square pyramid, and edges with six ONa2MnNi2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Na1+, one Mn2+, and two equivalent Co4+ atoms to form distorted ONa2MnCo2 trigonal bipyramids that share corners with four equivalent ONa2Co2Ni square pyramids, corners with five ONa2MnCo2 trigonal bipyramids, edges with three ONa2Co2Ni square pyramids, and edges with three ONa2MnNi2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Mn2+, and one Ni4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Co4+, and two equivalent Ni4+ atoms to form ONa2CoNi2 square pyramids that share corners with seven ONa2MnNi2 trigonal bipyramids, edges with four ONa2Co2Ni square pyramids, and edges with four ONa2MnNi2 trigonal bipyramids.
DOI: 10.17188/1711082
title: Materials Data on Dy5P12Ir19 by Materials Project

description: Dy5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.11 Å) and three longer (3.21 Å) Dy–Ir bond lengths. All Dy–P bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Dy–Ir bond distances ranging from 3.08–3.41 Å. There are a spread of Dy–P bond distances ranging from 2.96–3.05 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.87 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Dy, six Ir, and four P atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.41 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.45 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.
DOI: 10.17188/1711083
title: Materials Data on Sr2Mg3In5 by Materials Project

description: Sr2Mg3In5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Sr–In bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent In atoms to form a mixture of distorted corner and edge-sharing MgIn4 tetrahedra. All Mg–In bond lengths are 2.99 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.01 Å) and four longer (3.30 Å) Mg–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Mg, and three In atoms. There are one shorter (2.89 Å) and two longer (3.01 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Mg, and one In atom. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent In atoms.
DOI: 10.17188/1711085
title: Materials Data on ZrScIr2 by Materials Project

description: ScZrIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrIr2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.43 Å. Zr is bonded in a linear geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.33 Å. Ir is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1711086
title: Materials Data on K2Se2O by Materials Project

description: K2Se2O crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two K2Se2O ribbons oriented in the (0, 0, 1) direction. K is bonded in a 2-coordinate geometry to two equivalent O atoms. There are one shorter (2.71 Å) and one longer (2.82 Å) K–O bond lengths. Se is bonded in a distorted single-bond geometry to one O atom. The Se–O bond length is 2.08 Å. O is bonded to four equivalent K and two equivalent Se atoms to form distorted edge-sharing OK4Se2 pentagonal pyramids.
DOI: 10.17188/1711087
title: Materials Data on CoH2PbN3O8 by Materials Project

description: CoPbH2O2(NO2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four nitrous acid molecules and four CoPbH2O2 clusters. In each CoPbH2O2 cluster, Co3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (1.98 Å) Co–O bond length. Pb4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.53 Å. There are two 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 0.98 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co3+, one Pb4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co3+, two equivalent Pb4+, and one H1+ atom.
DOI: 10.17188/1711088
title: Materials Data on Mn(Bi5O8)5 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: 10.17188/1711089
title: Materials Data on LiMn2O2F3 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: 10.17188/1711090
title: Materials Data on Zn4CdS5 by Materials Project

description: CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.71 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent CdS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.55 Å) and three longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–S bond lengths are 2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cd2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711091
title: Materials Data on Ca8Ti3Mn5O23 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: 10.17188/1711092
title: Materials Data on ErSnGe by Materials Project

description: ErSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.26 Å) and two longer (3.29 Å) Er–Sn bond lengths. There are four shorter (3.02 Å) and two longer (3.20 Å) Er–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.96 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å.