cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677188
title: Materials Data on Li2SO5 by Materials Project

description: Li2SO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with seven LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Li and one S atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Li atom.
DOI: 10.17188/1677189
title: Materials Data on Nb2Fe4O9 by Materials Project

description: Fe4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nb+3.50+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (1.93 Å) and three longer (2.17 Å) Nb–O bond lengths. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six equivalent NbO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.13 Å) and three longer (2.22 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six FeO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are three shorter (2.09 Å) and three longer (2.31 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb+3.50+ and three Fe+2.75+ atoms. In the second O2- site, O2- is bonded to two equivalent Nb+3.50+ and two equivalent Fe+2.75+ atoms to form a mixture of distorted edge and corner-sharing ONb2Fe2 trigonal pyramids.
DOI: 10.17188/1677190
title: Materials Data on Yb2Fe3Cu by Materials Project

description: Yb2Fe3Cu is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Cu atoms. There are six shorter (2.99 Å) and three longer (3.08 Å) Yb–Fe bond lengths. All Yb–Cu bond lengths are 2.95 Å. Fe is bonded to six equivalent Yb, four equivalent Fe, and two equivalent Cu atoms to form FeYb6Fe4Cu2 cuboctahedra that share corners with four equivalent CuYb6Fe6 cuboctahedra, corners with fourteen equivalent FeYb6Fe4Cu2 cuboctahedra, edges with six equivalent FeYb6Fe4Cu2 cuboctahedra, faces with six equivalent CuYb6Fe6 cuboctahedra, and faces with twelve equivalent FeYb6Fe4Cu2 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. Both Fe–Cu bond lengths are 2.61 Å. Cu is bonded to six equivalent Yb and six equivalent Fe atoms to form CuYb6Fe6 cuboctahedra that share corners with six equivalent CuYb6Fe6 cuboctahedra, corners with twelve equivalent FeYb6Fe4Cu2 cuboctahedra, edges with six equivalent CuYb6Fe6 cuboctahedra, and faces with eighteen equivalent FeYb6Fe4Cu2 cuboctahedra.
DOI: 10.17188/1677191
title: Materials Data on H14C3NCl5 by Materials Project

description: (C3H7NH3)2(HCl)8Cl2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, sixteen hydrochloric acid molecules, and four trimethylazanium molecules.
DOI: 10.17188/1677193
title: Materials Data on Li2Mn(PO3)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: 10.17188/1677194
title: Materials Data on Ba5Ho2ZrAl2O13 by Materials Project

description: Ba5Ho2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, faces with four equivalent HoO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.06 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.93 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.27 Å) Ho–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent HoO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent HoO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ho3+, and one Zr4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4HoZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ho3+, and one Al3+ atom.
DOI: 10.17188/1677195
title: Materials Data on Zn2NCl by Materials Project

description: Zn2NCl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Zn–N bond length. There are one shorter (2.56 Å) and one longer (2.74 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Cl1- atoms. There is one shorter (1.90 Å) and one longer (1.91 Å) Zn–N bond length. There are one shorter (2.74 Å) and one longer (2.80 Å) Zn–Cl bond lengths. N3- is bonded to four Zn2+ atoms to form NZn4 tetrahedra that share corners with four equivalent NZn4 tetrahedra and corners with eight equivalent ClZn4 tetrahedra. Cl1- is bonded to four Zn2+ atoms to form ClZn4 tetrahedra that share corners with four equivalent ClZn4 tetrahedra and corners with eight equivalent NZn4 tetrahedra.
DOI: 10.17188/1677196
title: Materials Data on Cu(HCl)2 by Materials Project

description: Cu(HCl)2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one Cu(HCl)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in a square co-planar geometry to two equivalent H and two equivalent Cl1- atoms. Both Cu–H bond lengths are 1.59 Å. Both Cu–Cl bond lengths are 2.08 Å. H is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Cl1- atoms. Both H–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two equivalent H atoms.
DOI: 10.17188/1677197
title: Materials Data on Cr4FeNiS8 by Materials Project

description: Cr4FeNiS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.37 Å) and three longer (2.42 Å) Cr–S bond lengths. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–S bond lengths are 2.25 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–S bond lengths are 2.20 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing SCr3Fe trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom.
DOI: 10.17188/1677198
title: Materials Data on CeSmB12 by Materials Project

description: SmCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. There are eight shorter (3.02 Å) and sixteen longer (3.03 Å) Sm–B bond lengths. Ce3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Ce–B bond lengths are 3.02 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Ce3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Ce3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.64–1.76 Å.
DOI: 10.17188/1677199
title: Materials Data on LiV3(OF2)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: 10.17188/1677200
title: Materials Data on YUPd6 by Materials Project

description: UYPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with four equivalent UPd12 cuboctahedra, corners with eight equivalent YPd12 cuboctahedra, faces with two equivalent YPd12 cuboctahedra, faces with four equivalent UPd12 cuboctahedra, and faces with four equivalent PdU4Pd8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.92 Å) U–Pd bond lengths. Y is bonded to twelve Pd atoms to form YPd12 cuboctahedra that share corners with four equivalent YPd12 cuboctahedra, corners with eight equivalent UPd12 cuboctahedra, edges with eight equivalent PdU4Pd8 cuboctahedra, faces with two equivalent UPd12 cuboctahedra, and faces with four equivalent YPd12 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.96 Å) Y–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the second Pd site, Pd is bonded to four equivalent U and eight equivalent Pd atoms to form distorted PdU4Pd8 cuboctahedra that share corners with four equivalent PdU4Pd8 cuboctahedra, edges with eight equivalent YPd12 cuboctahedra, faces with four equivalent UPd12 cuboctahedra, and faces with four equivalent PdU4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent U, two equivalent Y, and two equivalent Pd atoms.
DOI: 10.17188/1677201
title: Materials Data on MnAsRh by Materials Project

description: MnRhAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Rh and four As atoms. There are four shorter (2.86 Å) and two longer (2.92 Å) Mn–Rh bond lengths. There are two shorter (2.39 Å) and two longer (2.49 Å) Mn–As bond lengths. Rh is bonded in a 11-coordinate geometry to six equivalent Mn and five As atoms. There are one shorter (2.46 Å) and four longer (2.71 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Rh atoms. In the second As site, As is bonded in a distorted trigonal planar geometry to three equivalent Mn and six equivalent Rh atoms.
DOI: 10.17188/1677202
title: Materials Data on Ti2O3 by Materials Project

description: Ti2O3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ti2O3 sheets oriented in the (0, 1, 0) direction. Ti3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.
DOI: 10.17188/1677203
title: Materials Data on LiV2(PO4)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: 10.17188/1677204
title: Materials Data on BaVSi2O7 by Materials Project

description: BaVSi2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom.
DOI: 10.17188/1677205
title: Materials Data on Ni3Sn by Materials Project

description: Ni3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn4 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with sixteen NiNi8Sn4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.76 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.64 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn4 cuboctahedra, edges with eighteen NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ni–Sn bond lengths. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn4 cuboctahedra, edges with six equivalent SnNi12 cuboctahedra, edges with twelve equivalent NiNi8Sn4 cuboctahedra, faces with six equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra.
DOI: 10.17188/1677206
title: Materials Data on Na5LiFe2P2(CO7)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: 10.17188/1677207
title: Materials Data on U4Si3Ru2 by Materials Project

description: U4Ru2Si3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six U, four Ru, and four Si atoms. There are two shorter (2.87 Å) and four longer (3.14 Å) U–U bond lengths. There are two shorter (2.93 Å) and two longer (3.17 Å) U–Ru bond lengths. There are two shorter (3.00 Å) and two longer (3.23 Å) U–Si bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six U, two equivalent Ru, and four equivalent Si atoms. Both U–U bond lengths are 2.87 Å. Both U–Ru bond lengths are 2.79 Å. All U–Si bond lengths are 2.95 Å. In the third U site, U is bonded in a 12-coordinate geometry to six U and six Si atoms. All U–Si bond lengths are 3.00 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to six U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.51–2.90 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent U and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six U and three equivalent Ru atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six U and three Ru atoms.
DOI: 10.17188/1677208
title: Materials Data on FeOF 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: 10.17188/1677209
title: Materials Data on NaB3SeO7 by Materials Project

description: NaB3SeO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se4+ atom.
DOI: 10.17188/1677212
title: Materials Data on Sr3Mg by Materials Project

description: Sr3Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Sr atoms to form a mixture of corner, edge, and face-sharing SrSr12 cuboctahedra. There are six shorter (4.21 Å) and six longer (4.28 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms. All Sr–Mg bond lengths are 3.61 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.