cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738835
title: Materials Data on CuSnO6 by Materials Project

description: CuSnO6 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.80 Å) and four longer (2.16 Å) Cu–O bond length. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are two shorter (1.96 Å) and four longer (2.23 Å) Sn–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Sn, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Sn atom.
DOI: 10.17188/1738838
title: Materials Data on Mg2ScW3S8 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: 10.17188/1738839
title: Materials Data on RuSN4(ClO)2 by Materials Project

description: RuN2ClN2ClSO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, four N2Cl clusters, and four RuN2Cl clusters. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent N1+ atoms. In each RuN2Cl cluster, Ru4+ is bonded in a trigonal non-coplanar geometry to two equivalent N1+ and one Cl1- atom. Both Ru–N bond lengths are 1.72 Å. The Ru–Cl bond length is 2.26 Å. N1+ is bonded in a single-bond geometry to one Ru4+ atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.
DOI: 10.17188/1738840
title: Materials Data on Mg2TiNi3S8 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: 10.17188/1738841
title: Materials Data on NbWNO6 by Materials Project

description: (NbWO6)2N2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four ammonia molecules and one NbWO6 framework. In the NbWO6 framework, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of W–O bond distances ranging from 1.92–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1738842
title: Materials Data on Li2Ni3SbO8 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: 10.17188/1738843
title: Materials Data on Li2V(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: 10.17188/1738844
title: Materials Data on YZnPd by Materials Project

description: YPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (3.00 Å) Y–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.25 Å) Y–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.80 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Y and four Pd atoms.
DOI: 10.17188/1738845
title: Materials Data on Mn4BiSb3 by Materials Project

description: Mn4Sb3Bi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one bismuth molecule and one Mn4Sb3 framework. In the Mn4Sb3 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Mn–Sb bond distances ranging from 2.74–2.81 Å. In the second Mn2+ site, Mn2+ is bonded to five Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing MnSb5 square pyramids. There are a spread of Mn–Sb bond distances ranging from 2.74–2.80 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1738846
title: Materials Data on TmAgSe2 by Materials Project

description: TmAgSe2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with four equivalent TmSe6 octahedra, corners with six equivalent AgSe4 trigonal pyramids, edges with four equivalent TmSe6 octahedra, and edges with three equivalent AgSe4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tm–Se bond distances ranging from 2.83–2.86 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with six equivalent TmSe6 octahedra, corners with four equivalent AgSe4 trigonal pyramids, and edges with three equivalent TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 27–70°. There are a spread of Ag–Se bond distances ranging from 2.70–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Tm3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeTm3Ag2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to three equivalent Tm3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SeTm3Ag2 trigonal bipyramids.
DOI: 10.17188/1738847
title: Materials Data on CrBiO3 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: 10.17188/1738848
title: Materials Data on PrPaO4 by Materials Project

description: PaPrO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.32 Å. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.46 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr2Pa2 tetrahedra.
DOI: 10.17188/1738849
title: Materials Data on HoLu3 by Materials Project

description: Lu3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Ho atoms to form LuHo4Lu8 cuboctahedra that share corners with four equivalent HoLu12 cuboctahedra, corners with fourteen equivalent LuHo4Lu8 cuboctahedra, edges with six equivalent HoLu12 cuboctahedra, edges with twelve equivalent LuHo4Lu8 cuboctahedra, faces with four equivalent HoLu12 cuboctahedra, and faces with sixteen equivalent LuHo4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.43–3.54 Å. There are two shorter (3.44 Å) and two longer (3.53 Å) Lu–Ho bond lengths. Ho is bonded to twelve equivalent Lu atoms to form HoLu12 cuboctahedra that share corners with six equivalent HoLu12 cuboctahedra, corners with twelve equivalent LuHo4Lu8 cuboctahedra, edges with eighteen equivalent LuHo4Lu8 cuboctahedra, faces with eight equivalent HoLu12 cuboctahedra, and faces with twelve equivalent LuHo4Lu8 cuboctahedra.
DOI: 10.17188/1738850
title: Materials Data on Li4V3(FeO6)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: 10.17188/1738851
title: Materials Data on KAsOF5 by Materials Project

description: KAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and eight F atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is two shorter (1.78 Å) and three longer (1.79 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one K and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom.
DOI: 10.17188/1738852
title: Materials Data on Cs2PrCuI6 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: 10.17188/1738853
title: Materials Data on Cr13Si2(SbO14)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: 10.17188/1738854
title: Materials Data on Tc3Mo by Materials Project

description: MoTc3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo5+ is bonded to twelve equivalent Tc+1.67- atoms to form MoTc12 cuboctahedra that share corners with twelve equivalent MoTc12 cuboctahedra, edges with twenty-four equivalent TcTc8Mo4 cuboctahedra, faces with six equivalent MoTc12 cuboctahedra, and faces with twelve equivalent TcTc8Mo4 cuboctahedra. All Mo–Tc bond lengths are 2.77 Å. Tc+1.67- is bonded to four equivalent Mo5+ and eight equivalent Tc+1.67- atoms to form TcTc8Mo4 cuboctahedra that share corners with twelve equivalent TcTc8Mo4 cuboctahedra, edges with eight equivalent MoTc12 cuboctahedra, edges with sixteen equivalent TcTc8Mo4 cuboctahedra, faces with four equivalent MoTc12 cuboctahedra, and faces with fourteen equivalent TcTc8Mo4 cuboctahedra. All Tc–Tc bond lengths are 2.77 Å.
DOI: 10.17188/1738855
title: Materials Data on Li2VSiO4 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: 10.17188/1738856
title: Materials Data on Co3Pt by Materials Project

description: Co3Pt is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with twelve equivalent CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with eighteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. In the third Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. There are three shorter (2.47 Å) and six longer (2.63 Å) Co–Co bond lengths. All Co–Pt bond lengths are 2.68 Å. In the fourth Co site, Co is bonded to sixteen Co atoms to form CoCo16 cuboctahedra that share corners with six equivalent PtCo6Pt6 cuboctahedra, corners with sixteen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, and faces with thirty-four CoCo9Pt3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–5.26 Å. In the fifth Co site, Co is bonded to nine Co and three equivalent Pt atoms to form CoCo9Pt3 cuboctahedra that share corners with seventeen CoCo9Pt3 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with sixteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with fifteen CoCo9Pt3 cuboctahedra. All Co–Co bond lengths are 2.63 Å. All Co–Pt bond lengths are 2.68 Å. Pt is bonded to six equivalent Co and six equivalent Pt atoms to form PtCo6Pt6 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with six equivalent PtCo6Pt6 cuboctahedra, edges with six equivalent PtCo6Pt6 cuboctahedra, edges with eighteen CoCo9Pt3 cuboctahedra, faces with six equivalent PtCo6Pt6 cuboctahedra, and faces with twelve equivalent CoCo9Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.63 Å.
DOI: 10.17188/1738857
title: Materials Data on Hg3Pd by Materials Project

description: PdHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Hg atoms to form PdHg12 cuboctahedra that share corners with six equivalent PdHg12 cuboctahedra, corners with twelve equivalent HgHg8Pd4 cuboctahedra, edges with eighteen equivalent HgHg8Pd4 cuboctahedra, faces with eight equivalent PdHg12 cuboctahedra, and faces with twelve equivalent HgHg8Pd4 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.23 Å) Pd–Hg bond lengths. Hg is bonded to four equivalent Pd and eight equivalent Hg atoms to form distorted HgHg8Pd4 cuboctahedra that share corners with four equivalent PdHg12 cuboctahedra, corners with fourteen equivalent HgHg8Pd4 cuboctahedra, edges with six equivalent PdHg12 cuboctahedra, edges with twelve equivalent HgHg8Pd4 cuboctahedra, faces with four equivalent PdHg12 cuboctahedra, and faces with sixteen equivalent HgHg8Pd4 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.93–3.25 Å.
DOI: 10.17188/1738858
title: Materials Data on Er3(CoGe2)2 by Materials Project

description: Er3Co2Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Er–Co bond distances ranging from 2.87–3.20 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.25 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.97–3.32 Å. Co is bonded in a 4-coordinate geometry to four equivalent Er and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.96 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.
DOI: 10.17188/1738859
title: Materials Data on Cr5(Si2O7)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: 10.17188/1738860
title: Materials Data on Nd3Rh2 by Materials Project

description: Nd3Rh2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in an octahedral geometry to six equivalent Rh atoms. All Nd–Rh bond lengths are 3.06 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Rh atoms. There are three shorter (2.92 Å) and three longer (3.15 Å) Nd–Rh bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Nd–Rh bond distances ranging from 2.91–3.31 Å. Rh is bonded in a 8-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1738861
title: Materials Data on K2NaCl3 by Materials Project

description: K2NaCl3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with three equivalent KCl6 octahedra, corners with three equivalent NaCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (3.15 Å) and three longer (3.16 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Cl bond lengths are 2.94 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six equivalent K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738862
title: Materials Data on PuSb3 by Materials Project

description: PuSb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded to twelve Sb1- atoms to form PuSb12 cuboctahedra that share corners with four equivalent PuSb12 cuboctahedra, edges with eight equivalent PuSb12 cuboctahedra, edges with sixteen equivalent SbPu4Sb8 cuboctahedra, faces with four equivalent PuSb12 cuboctahedra, and faces with eight equivalent SbPu4Sb8 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.42 Å) Pu–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to four equivalent Pu3+ and eight Sb1- atoms to form distorted SbPu4Sb8 cuboctahedra that share corners with twelve equivalent SbPu4Sb8 cuboctahedra, edges with eight equivalent PuSb12 cuboctahedra, edges with eight equivalent SbPu4Sb8 cuboctahedra, faces with four equivalent PuSb12 cuboctahedra, and faces with ten equivalent SbPu4Sb8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.42 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a square co-planar geometry to four equivalent Pu3+ and eight equivalent Sb1- atoms.