cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682772
title: Materials Data on LaTaO4 by Materials Project

description: LaTaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.71 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ta5+ atom.
DOI: 10.17188/1682773
title: Materials Data on Cr3(CoO6)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: 10.17188/1682774
title: Materials Data on LiFeCl4 by Materials Project

description: LiFeCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent FeCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent FeCl4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Cl bond distances ranging from 2.49–2.89 Å. Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Cl bond distances ranging from 2.20–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.
DOI: 10.17188/1682775
title: Materials Data on MnTc2Sb by Materials Project

description: MnTc2Sb is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two manganese molecules and two Tc2Sb clusters. In each Tc2Sb cluster, Tc+0.50+ is bonded in a single-bond geometry to one Sb3- atom. The Tc–Sb bond length is 2.52 Å. Sb3- is bonded in a linear geometry to two equivalent Tc+0.50+ atoms.
DOI: 10.17188/1682776
title: Materials Data on Sm2Ga5Au3 by Materials Project

description: Sm2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.25 Å) and two longer (3.47 Å) Sm–Au bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.37–3.56 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Sm, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.72 Å. There are one shorter (2.45 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Sm, four equivalent Au, and four equivalent Ga atoms to form AuSm4Ga4Au4 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra. All Au–Ga bond lengths are 3.07 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with eight equivalent AuSm4Ga4Au4 cuboctahedra, corners with eight GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Au8 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent AuSm4Ga4Au4 cuboctahedra, corners with twelve GaSm4Ga8 cuboctahedra, edges with two equivalent AuSm4Ga4Au4 cuboctahedra, and faces with eight GaSm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Sm, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Sm and eight Au atoms to form distorted GaSm4Au8 cuboctahedra that share corners with sixteen GaSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with four equivalent AuSm4Ga4Au4 cuboctahedra, and faces with four equivalent GaSm4Au8 cuboctahedra.
DOI: 10.17188/1682777
title: Materials Data on LiCoPO4 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: 10.17188/1682778
title: Materials Data on Y2IrAu by Materials Project

description: Y2IrAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2IrAu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ir and one Au atom. The Y–Ir bond length is 2.45 Å. The Y–Au bond length is 2.86 Å. Ir is bonded in a linear geometry to two equivalent Y atoms. Au is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1682780
title: Materials Data on AuNCl4 by Materials Project

description: (AuCl4)2N2 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1- is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom.
DOI: 10.17188/1682781
title: Materials Data on Ce2Al41Mo3 by Materials Project

description: Ce2Mo3Al41 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.16–3.24 Å. Mo is bonded to twelve Al atoms to form MoAl12 cuboctahedra that share corners with two equivalent AlAl12 cuboctahedra, corners with four equivalent MoAl12 cuboctahedra, and edges with six equivalent AlCeAl11 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.59–2.84 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one Mo and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and six Al atoms. There are two shorter (2.75 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a linear geometry to two equivalent Ce and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and twelve Al atoms. There are a spread of Al–Al bond distances ranging from 3.11–3.13 Å. In the fifth Al site, Al is bonded to twelve Al atoms to form AlAl12 cuboctahedra that share corners with six equivalent MoAl12 cuboctahedra and faces with six equivalent AlCeAl11 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the sixth Al site, Al is bonded to one Ce and eleven Al atoms to form distorted AlCeAl11 cuboctahedra that share corners with three equivalent AlCeAl11 cuboctahedra, edges with two equivalent AlCeAl11 cuboctahedra, edges with three equivalent MoAl12 cuboctahedra, and faces with five AlAl12 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.96 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mo, and ten Al atoms. Both Al–Al bond lengths are 2.78 Å.
DOI: 10.17188/1682782
title: Materials Data on Re(Te2Mo)2 by Materials Project

description: Re(MoTe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.91 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.86 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.75–2.87 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.88 Å. In the second Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.90 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.50+ and two Re3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms.
DOI: 10.17188/1682783
title: Materials Data on PrSi2Rh by Materials Project

description: PrRhSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.21–3.27 Å. Rh4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to six equivalent Pr4+, one Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Pr4+ and four equivalent Rh4+ atoms.
DOI: 10.17188/1682784
title: Materials Data on Ho(MnGa)6 by Materials Project

description: Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.17 Å) and four longer (3.36 Å) Ho–Mn bond lengths. There are eight shorter (3.23 Å) and four longer (3.41 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and four equivalent Ga atoms. There are two shorter (2.41 Å) and four longer (2.69 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.47 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–3.08 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.76 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaHo2Mn4Ga6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and two equivalent Ga atoms.
DOI: 10.17188/1682785
title: Materials Data on V6GaGe by Materials Project

description: V6GaGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. Ga is bonded to twelve equivalent V atoms to form GaV12 cuboctahedra that share edges with six equivalent GaV12 cuboctahedra and faces with eight equivalent GeV12 cuboctahedra. Ge is bonded to twelve equivalent V atoms to form GeV12 cuboctahedra that share edges with six equivalent GeV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.
DOI: 10.17188/1682786
title: Materials Data on Li4V3P8O29 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: 10.17188/1682787
title: Materials Data on Sn2Mo15Se19 by Materials Project

description: Mo15Sn2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.66 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. Sn2+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Sn–Se bond lengths are 3.11 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Sn2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.
DOI: 10.17188/1682788
title: Materials Data on Yb(Mg4Al3)4 by Materials Project

description: Yb(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to five Mg, one Yb, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.39 Å. The Mg–Yb bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.18 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Yb, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.20 Å. The Mg–Yb bond length is 3.57 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.25 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.07 Å) and one longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Yb, and twelve Al atoms. The Mg–Yb bond length is 3.35 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Yb is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.24 Å) and six longer (3.25 Å) Yb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Yb, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Yb, and three Al atoms. There are one shorter (2.74 Å) and one longer (2.80 Å) Al–Al bond lengths.
DOI: 10.17188/1682791
title: Materials Data on Li2MnO2F 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: 10.17188/1682792
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1682793
title: Materials Data on LiMn3(PO4)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: 10.17188/1682794
title: Materials Data on BaTbMn2O6 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: 10.17188/1682795
title: Materials Data on TbTiClO3 by Materials Project

description: TbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.50 Å. There are a spread of Tb–Cl bond distances ranging from 2.87–3.18 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tb3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTbTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Tb3+ atoms.
DOI: 10.17188/1682796
title: Materials Data on MnB2F8 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