cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740617
title: Materials Data on Li7Mn14O32 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: 10.17188/1740618
title: Materials Data on LiMoP2O7 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: 10.17188/1740619
title: Materials Data on MgSO9 by Materials Project

description: MgO6SO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three sulfur trioxide molecules and one MgO6 framework. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1740620
title: Materials Data on CeY(MgNi4)2 by Materials Project

description: CeY(MgNi4)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one Ce, three equivalent Y, and twelve Ni atoms. The Mg–Ce bond length is 3.04 Å. All Mg–Y bond lengths are 3.02 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Ni atoms. All Mg–Ce bond lengths are 3.03 Å. The Mg–Y bond length is 3.02 Å. There are six shorter (2.89 Å) and six longer (2.90 Å) Mg–Ni bond lengths. Ce is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Ce–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. All Y–Ni bond lengths are 2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mg, two equivalent Ce, one Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCe2YMg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to three Mg, one Ce, two equivalent Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCeY2Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form NiY3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiY3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Ce, and six Ni atoms to form NiCe3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiCe3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra.
DOI: 10.17188/1740621
title: Materials Data on Y2MgTl by Materials Project

description: MgY2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Tl ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.38 Å. Y is bonded in a linear geometry to one Mg and one Tl atom. The Y–Tl bond length is 2.90 Å. Tl is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1740622
title: Materials Data on Ba2InGaO5 by Materials Project

description: Ba2InGaO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.17 Å) and two longer (2.35 Å) In–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one In3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1740623
title: Materials Data on ZnS 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: 10.17188/1740624
title: Materials Data on Ce3Sm by Materials Project

description: SmCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ce atoms to form SmCe12 cuboctahedra that share corners with four equivalent SmCe12 cuboctahedra, corners with eight equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen equivalent CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and eight longer (3.45 Å) Sm–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Sm and eight Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with twelve equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Sm and eight equivalent Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with four equivalent CeCe8Sm4 cuboctahedra, corners with eight equivalent SmCe12 cuboctahedra, edges with twenty-four CeCe8Sm4 cuboctahedra, faces with six equivalent SmCe12 cuboctahedra, and faces with twelve CeCe8Sm4 cuboctahedra.
DOI: 10.17188/1740625
title: Materials Data on Fe2CuAs2(HO5)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: 10.17188/1740626
title: Materials Data on Ir(Br3O)2 by Materials Project

description: IrBr6O2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight water molecules and four IrBr6 clusters. In each IrBr6 cluster, Ir4+ is bonded in an octahedral geometry to six equivalent Br atoms. All Ir–Br bond lengths are 2.43 Å. Br is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1740627
title: Materials Data on Ti2Be17 by Materials Project

description: Be17Ti2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ti atom. There are a spread of Be–Be bond distances ranging from 2.12–2.41 Å. The Be–Ti bond length is 2.52 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted edge, corner, and face-sharing BeTi2Be10 cuboctahedra. There are four shorter (2.11 Å) and four longer (2.13 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.77 Å. In the third Be site, Be is bonded to ten Be and two Ti atoms to form a mixture of distorted edge, corner, and face-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.14–2.25 Å. There are one shorter (2.58 Å) and one longer (2.61 Å) Be–Ti bond lengths. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.68–2.82 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Ti site, Ti is bonded in a 8-coordinate geometry to twenty Be atoms.
DOI: 10.17188/1740628
title: Materials Data on La(AsIr)2 by Materials Project

description: LaIr2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight Ir and eight As atoms. There are four shorter (3.32 Å) and four longer (3.37 Å) La–Ir bond lengths. There are four shorter (3.28 Å) and four longer (3.30 Å) La–As bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent La and four equivalent As atoms. All Ir–As bond lengths are 2.58 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent La and five As atoms. There are one shorter (2.47 Å) and four longer (2.48 Å) Ir–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms.
DOI: 10.17188/1740629
title: Materials Data on K2Ru(NO2)5 by Materials Project

description: K2RuN4O9NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one K2RuN4O9 framework. In the K2RuN4O9 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.35 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.35 Å. Ru5+ is bonded in a single-bond geometry to one O2- atom. The Ru–O bond length is 1.80 Å. There are four inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.60+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.60+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N+2.60+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.60+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.60+ atom.
DOI: 10.17188/1740630
title: Materials Data on SnPbS2 by Materials Project

description: PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form PbS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–S bond lengths are 3.00 Å. Sn2+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–S bond lengths are 2.93 Å. S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1740631
title: Materials Data on V5O12 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: 10.17188/1740632
title: Materials Data on Ba4Pr(RuO4)3 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: 10.17188/1740633
title: Materials Data on Te4Xe(OF5)4 by Materials Project

description: XeTe4(OF5)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one XeTe4(OF5)4 cluster. Xe is bonded in a square co-planar geometry to four O atoms. All Xe–O bond lengths are 2.16 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. In the second Te site, Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom. In the sixth F site, F is bonded in a single-bond geometry to one Te atom. In the seventh F site, F is bonded in a single-bond geometry to one Te atom. In the eighth F site, F is bonded in a single-bond geometry to one Te atom. In the ninth F site, F is bonded in a single-bond geometry to one Te atom. In the tenth F site, F is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1740634
title: Materials Data on Co2P2NO8 by Materials Project

description: (CoPO4)4N2 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonia molecules and one CoPO4 framework. In the CoPO4 framework, there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 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 four CoO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+1.50+ and one P5+ atom.
DOI: 10.17188/1740635
title: Materials Data on Li3V(PO4)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: 10.17188/1740636
title: Materials Data on Cs5Bi(MoO4)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: 10.17188/1740637
title: Materials Data on K3ScI6 by Materials Project

description: (K)2KScI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KScI6 framework. In the KScI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent ScI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.34 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.89 Å. I1- is bonded in a linear geometry to one K1+ and one Sc3+ atom.
DOI: 10.17188/1740638
title: Materials Data on BaNd2Cu(MoO4)4 by Materials Project

description: BaNd2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.06 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.56 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–1.89 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.03–2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Mo+5.75+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one Mo+5.75+ atom.
DOI: 10.17188/1740639
title: Materials Data on RbFe(SO4)2 by Materials Project

description: RbFe(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.03 Å) and six longer (3.40 Å) Rb–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Fe–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1740640
title: Materials Data on YCuO 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