cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747876
title: Materials Data on K2TbNb5O15 by Materials Project

description: K2TbNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share faces with two equivalent TbO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.57 Å) and eight longer (2.69 Å) Tb–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1747877
title: Materials Data on VNO3 by Materials Project

description: VO2NO crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four nitroxyl molecules and two VO2 sheets oriented in the (0, 0, 1) direction. In each VO2 sheet, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.83 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1747878
title: Materials Data on Al2O3 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: 10.17188/1747879
title: Materials Data on Cd(PbN)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: 10.17188/1747880
title: Materials Data on Cr6C3N by Materials Project

description: Cr6C3N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to three C4- and one N3- atom to form corner-sharing CrC3N tetrahedra. All Cr–C bond lengths are 1.97 Å. The Cr–N bond length is 1.93 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.98–2.36 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to three equivalent C4- and two equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.46 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form CCr6 octahedra that share corners with two equivalent NCr6 octahedra and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded to six Cr+2.50+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 55°.
DOI: 10.17188/1747881
title: Materials Data on Ca8Ti2Mn6O23 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: 10.17188/1747882
title: Materials Data on GaCuAu2 by Materials Project

description: Au2CuGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Au2CuGa ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to one Cu and one Ga atom. The Au–Cu bond length is 2.46 Å. The Au–Ga bond length is 2.46 Å. Cu is bonded in a linear geometry to two equivalent Au atoms. Ga is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1747883
title: Materials Data on CaOsO3 by Materials Project

description: CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Os–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Os4+ atoms to form distorted corner-sharing OCa2Os2 tetrahedra.
DOI: 10.17188/1747884
title: Materials Data on Nd2InNi2 by Materials Project

description: Nd2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.92 Å) and four longer (2.95 Å) Nd–Ni bond lengths. All Nd–In bond lengths are 3.38 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–In bond lengths are 3.04 Å. In is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of face and corner-sharing InNd8Ni4 cuboctahedra.
DOI: 10.17188/1747885
title: Materials Data on Tb4Cu7Sn11 by Materials Project

description: Tb4Cu7Sn11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing TbCu4Sn8 cuboctahedra. All Tb–Cu bond lengths are 3.09 Å. There are four shorter (3.19 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to five Cu and eight Sn atoms to form a mixture of distorted corner and face-sharing TbCu5Sn8 cuboctahedra. There are four shorter (3.16 Å) and one longer (3.35 Å) Tb–Cu bond lengths. There are four shorter (3.23 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Tb–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Tb–Sn bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 3.12–3.36 Å. All Tb–Sn bond lengths are 3.51 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.36 Å. All Cu–Sn bond lengths are 2.66 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to five Tb and five Cu atoms. All Cu–Cu bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four Tb and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to four Tb, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.64 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.92 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.97 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Tb and five Cu atoms.
DOI: 10.17188/1747886
title: Materials Data on NaNi2H3(SeO5)2 by Materials Project

description: NaNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.34 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one Se6+ atom.
DOI: 10.17188/1747888
title: Materials Data on La2MgHg by Materials Project

description: MgLa2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgLa2Hg ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent La atoms. Both Mg–La bond lengths are 3.28 Å. La is bonded in a linear geometry to one Mg and one Hg atom. The La–Hg bond length is 3.10 Å. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1747889
title: Materials Data on MnCO3 by Materials Project

description: MnCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1747890
title: Materials Data on Li3MnV(PO4)3 by Materials Project

description: Li3VMn(PO4)3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.29–2.55 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.27–2.52 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All P–O bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1747891
title: Materials Data on CeErIn2 by Materials Project

description: ErCeIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.29 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.29 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Ce atoms.
DOI: 10.17188/1747892
title: Materials Data on K2AgSbCl6 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: 10.17188/1747893
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.25 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.47 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six SnS4 tetrahedra and an edgeedge with one CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.00 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1747894
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.84 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.03 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three equivalent Si atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to three Mg and four Si atoms to form a mixture of distorted corner and edge-sharing SiMg3Si4 hexagonal pyramids. There are one shorter (2.34 Å) and one longer (2.60 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1747895
title: Materials Data on LiNi9O13 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: 10.17188/1747897
title: Materials Data on K3Fe5F15 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