cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744159
title: Materials Data on Co(N4Cl)2 by Materials Project

description: CoN3ClN5Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four N5Cl clusters and two CoN3Cl ribbons oriented in the (0, 1, 0) direction. In each N5Cl cluster, there are five inequivalent N sites. In the first N site, N is bonded in a water-like geometry to one N and one Cl1- atom. The N–N bond length is 1.25 Å. The N–Cl bond length is 1.74 Å. In the second N site, N is bonded in a water-like geometry to two N atoms. There is one shorter (1.25 Å) and one longer (1.39 Å) N–N bond length. In the third N site, N is bonded in a linear geometry to two N atoms. The N–N bond length is 1.14 Å. In the fourth N site, N is bonded in a single-bond geometry to one N atom. In the fifth N site, N is bonded in a water-like geometry to two N atoms. Cl1- is bonded in a single-bond geometry to one N atom. In each CoN3Cl ribbon, Co2+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of Co–N bond distances ranging from 1.58–1.71 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 2.47 Å. In the second N site, N is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.58 Å. In the third N site, N is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a distorted bent 120 degrees geometry to two N atoms.
DOI: 10.5281/zenodo.3635970
title: Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR

description: Supplementary material to article "Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR"
DOI: 10.17188/1744160
title: Materials Data on Mg11(Al2Cu)6 by Materials Project

description: Mg11(CuAl2)6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Mg bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cu and six Al atoms. There are two shorter (2.91 Å) and two longer (2.98 Å) Mg–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.13 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, three equivalent Cu, and six equivalent Al atoms. The Mg–Mg bond length is 3.26 Å. All Mg–Cu bond lengths are 2.76 Å. All Mg–Al bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two Mg and six equivalent Al atoms. The Mg–Mg bond length is 2.84 Å. All Mg–Al bond lengths are 3.00 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Al atoms. There are a spread of Cu–Al bond distances ranging from 2.43–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to five Mg, three equivalent Cu, and three equivalent Al atoms. There are one shorter (2.65 Å) and two longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to seven Mg and one Cu atom.
DOI: 10.5281/zenodo.3635969
title: Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR

description: Supplementary material to article "Multiple solvent signal presaturation and decoupling artifact removal in 13C{1H} NMR"
DOI: 10.17188/1744162
title: Materials Data on GaP2C3N2O8F by Materials Project

description: C3N2GaP2O8F crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four malononitrile molecules and two GaP2O8F ribbons oriented in the (0, 0, 1) direction. In each GaP2O8F ribbon, Ga3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form GaO4F2 octahedra that share corners with two equivalent GaO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ga–O bond lengths are 1.98 Å. Both Ga–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4F2 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 2.71 Å. F1- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and one O2- atom.
DOI: 10.17188/1744164
title: Materials Data on SrYCoO4 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: 10.17188/1744165
title: Materials Data on K2NaSbI6 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: 10.17188/1744167
title: Materials Data on Li2NiP2O7 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: 10.17188/1744168
title: Materials Data on La24Ni12O49 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: 10.17188/1744169
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.72–2.74 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1744170
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Tungsten Carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. In the second Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.88 Å) and two longer (2.89 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to six Si atoms to form MgSi6 octahedra that share corners with six SiMg3Si3 octahedra, edges with six MgSi6 octahedra, and edges with six SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–Si bond distances ranging from 2.87–2.89 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Si–Si bond lengths are 2.37 Å. In the second Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (2.36 Å) and two longer (2.37 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to three Mg and three Si atoms to form distorted SiMg3Si3 octahedra that share corners with three equivalent MgSi6 octahedra, corners with three SiMg3Si3 octahedra, edges with three MgSi6 octahedra, and edges with nine SiMg3Si3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1744171
title: Materials Data on HfInPt2 by Materials Project

description: HfPt2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Hf–Pt bond lengths are 2.81 Å. Pt is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Pt–In bond lengths are 3.00 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1744172
title: Materials Data on Na3Pd by Materials Project

description: Na3Pd is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Pd atoms. All Na–Na bond lengths are 3.17 Å. All Na–Pd bond lengths are 3.17 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pd atoms to form NaNa8Pd4 cuboctahedra that share corners with four equivalent NaNa8Pd4 cuboctahedra, corners with eight equivalent PdNa12 cuboctahedra, edges with eight equivalent NaNa8Pd4 cuboctahedra, faces with four equivalent NaNa8Pd4 cuboctahedra, and faces with six equivalent PdNa12 cuboctahedra. All Na–Pd bond lengths are 3.36 Å. Pd is bonded to twelve Na atoms to form PdNa12 cuboctahedra that share corners with four equivalent PdNa12 cuboctahedra, corners with eight equivalent NaNa8Pd4 cuboctahedra, edges with eight equivalent PdNa12 cuboctahedra, faces with four equivalent PdNa12 cuboctahedra, and faces with six equivalent NaNa8Pd4 cuboctahedra.
DOI: 10.17188/1744173
title: Materials Data on SmB2Ir3 by Materials Project

description: SmIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Sm, twelve equivalent Ir, and six equivalent B atoms. Both Sm–Sm bond lengths are 3.15 Å. All Sm–Ir bond lengths are 3.18 Å. All Sm–B bond lengths are 3.18 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sm and four equivalent B atoms. All Ir–B bond lengths are 2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ir atoms.
DOI: 10.17188/1744174
title: Materials Data on MnFe2(PO9)2 by Materials Project

description: MnFe2(PO9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.53 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Fe–O bond distances ranging from 1.84–2.13 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mn and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Mn atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the ninth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1744176
title: Materials Data on KHoCoSi2O7 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: 10.17188/1744177
title: Materials Data on LaGd(BrO)2 by Materials Project

description: GdLa(OBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.31 Å. All Gd–Br bond lengths are 3.29 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.38 Å. All La–Br bond lengths are 3.27 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1744178
title: Materials Data on CsLiWO4 by Materials Project

description: CsLiWO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.73 Å. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. All Li–O bond lengths are 1.94 Å. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All W–O bond lengths are 1.81 Å. O2- is bonded in a distorted linear geometry to three equivalent Cs1+, one Li1+, and one W6+ atom.
DOI: 10.17188/1744179
title: Materials Data on Cr2Fe3Te(PO4)6 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: 10.17188/1744180
title: Materials Data on Li2MnSnS4 by Materials Project

description: Li2MnSnS4 is Stannite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Mn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra.
DOI: 10.17188/1744182
title: Materials Data on ZrCrCuSe4 by Materials Project

description: CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CrSe6 octahedra. All Zr–Se bond lengths are 2.70 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Cr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent ZrSe6 octahedra and corners with six equivalent CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr4+, one Cr3+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Zr4+, two equivalent Cr3+, and one Cu1+ atom.
DOI: 10.17188/1744183
title: Materials Data on Li2Fe2Si2O9 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: 10.17188/1744184
title: Materials Data on Li4NbNi3O8 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: 10.17188/1744185
title: Materials Data on Sc2Se3 by Materials Project

description: Sc2Se3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Se bond distances ranging from 2.70–2.74 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.71 Å) and two longer (2.72 Å) Sc–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.
DOI: 10.17188/1744186
title: Materials Data on Ta2Au by Materials Project

description: AuTa2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 2-coordinate geometry to three Ta and six Au atoms. There are two shorter (2.80 Å) and one longer (2.96 Å) Ta–Ta bond lengths. There are two shorter (3.01 Å) and four longer (3.12 Å) Ta–Au bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Ta and four equivalent Au atoms. There are two shorter (2.79 Å) and two longer (2.84 Å) Ta–Au bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ta and five Au atoms. Both Ta–Ta bond lengths are 2.62 Å. There are a spread of Ta–Au bond distances ranging from 2.92–2.94 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight Ta and four equivalent Au atoms to form distorted edge-sharing AuTa8Au4 cuboctahedra. All Au–Au bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to ten Ta and two Au atoms. The Au–Au bond length is 2.91 Å.
DOI: 10.17188/1744187
title: Materials Data on CaCr3O7 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