cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663913
title: Materials Data on Ta2ReW by Materials Project

description: Ta2WRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Re atoms. All Ta–W bond lengths are 2.79 Å. All Ta–Re bond lengths are 2.79 Å. W is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1663914
title: Materials Data on Ti3CuO8 by Materials Project

description: Ti3CuO8 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.95 Å) and two longer (2.00 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is two shorter (1.91 Å) and four longer (1.94 Å) Cu–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Ti and one Cu atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Ti and two equivalent Cu atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms.
DOI: 10.17188/1663915
title: Materials Data on Hg3Pd8Se9 by Materials Project

description: Pd8Hg3Se9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Hg and five Se atoms to form distorted PdHgSe5 octahedra that share a cornercorner with one SeHgPd3 tetrahedra and edges with two equivalent PdHgSe5 octahedra. The Pd–Hg bond length is 2.89 Å. There are four shorter (2.55 Å) and one longer (2.65 Å) Pd–Se bond lengths. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two Hg and four Se atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Pd–Hg bond lengths. There are a spread of Pd–Se bond distances ranging from 2.53–2.58 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to one Hg and five Se atoms. The Pd–Hg bond length is 2.76 Å. There are a spread of Pd–Se bond distances ranging from 2.53–3.04 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to four Pd and one Se atom. The Hg–Se bond length is 2.65 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Pd atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded to four Pd atoms to form distorted SePd4 trigonal pyramids that share corners with three equivalent SeHgPd3 tetrahedra, corners with three equivalent SePd4 trigonal pyramids, and edges with two equivalent SePd4 trigonal pyramids. In the fourth Se site, Se is bonded to three Pd and one Hg atom to form SeHgPd3 tetrahedra that share a cornercorner with one PdHgSe5 octahedra and corners with six equivalent SePd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°.
DOI: 10.17188/1663916
title: Materials Data on Gd5Ge4 by Materials Project

description: Gd5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Gd–Ge bond distances ranging from 3.01–3.64 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Gd–Ge bond distances ranging from 2.90–3.10 Å. In the third Gd site, Gd is bonded to six Ge atoms to form corner-sharing GdGe6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Gd–Ge bond distances ranging from 3.01–3.19 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Gd and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Gd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Gd and one Ge atom.
DOI: 10.17188/1663917
title: Materials Data on Na3V5O10 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: 10.17188/1663920
title: Materials Data on MgSn by Materials Project

description: MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.40 Å. There are two shorter (3.11 Å) and four longer (3.36 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.24 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Sn atoms. All Mg–Sn bond lengths are 3.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms.
DOI: 10.17188/1663922
title: Materials Data on Li(CoO2)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: 10.17188/1663923
title: Materials Data on LiLa2Mn3O9 by Materials Project

description: LiLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to twelve O2- atoms to form LiO12 cuboctahedra that share corners with six equivalent LiO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.73 Å) and six longer (2.80 Å) Li–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent LiO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LiO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.73 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent LiO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 1.93 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent LiO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is three shorter (1.92 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, three equivalent La3+, and two Mn+3.67+ atoms.
DOI: 10.17188/1663924
title: Materials Data on K3TbGe3(HO5)2 by Materials Project

description: K3TbGe3(HO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.71 Å) and two longer (3.07 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.22 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.21–2.36 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Tb3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Tb3+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ge4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb3+, and one Ge4+ atom.
DOI: 10.17188/1663926
title: Materials Data on Mg3V by Materials Project

description: Mg3V is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent V atoms. All Mg–Mg bond lengths are 2.98 Å. All Mg–V bond lengths are 2.98 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent V atoms. All Mg–V bond lengths are 3.44 Å. V is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1663927
title: Materials Data on Co2H36N13Cl5O3 by Materials Project

description: (Co(NH3)6)4(NO3)2(Cl2)5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight azane;cobalt molecules, twenty hydrochloric acid molecules, and four nitric acid molecules.
DOI: 10.17188/1663930
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1663931
title: Materials Data on Li2SnN2 by Materials Project

description: Li2SnN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six equivalent SnN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent SnN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are three shorter (2.08 Å) and one longer (2.18 Å) Li–N bond lengths. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent SnN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Sn–N bond lengths are 2.28 Å. N3- is bonded to four equivalent Li1+ and three equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing NLi4Sn3 pentagonal bipyramids.
DOI: 10.17188/1663932
title: Materials Data on Sr9YbV7O28 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: 10.17188/1663933
title: Materials Data on FeH12C4(S2O3)2 by Materials Project

description: FeC4H4(S2O)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one FeC4H4(S2O)2 cluster. In the FeC4H4(S2O)2 cluster, Fe2+ is bonded in a distorted octahedral geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Fe–S bond lengths. Both Fe–O bond lengths are 2.15 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Fe2+ and one C+1.50+ atom. O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.
DOI: 10.17188/1663934
title: Materials Data on Mo(HO2)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: 10.17188/1663936
title: Materials Data on Li2Cr2(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: 10.17188/1663937
title: Materials Data on Al2FeO4 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: 10.17188/1663938
title: Materials Data on MgCoN 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: 10.17188/1663939
title: Materials Data on Li2MgGeO4 by Materials Project

description: Li2MgGeO4 is Theoretical Carbon Structure-derived 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 O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MgO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MgO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.01 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mg2+, and one Ge4+ atom to form corner-sharing OLi2MgGe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mg2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2MgGe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Mg2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2MgGe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Mg2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2MgGe trigonal pyramids.
DOI: 10.17188/1663940
title: Materials Data on ZnWO4 by Materials Project

description: ZnWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. W6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of W–O bond distances ranging from 1.91–2.26 Å. Zn2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent W6+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2W2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent W6+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1663941
title: Materials Data on Tm5Mg by Materials Project

description: MgTm5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Tm atoms to form distorted MgTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Tm bond distances ranging from 3.40–3.54 Å. There are five inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form TmTm12 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eight equivalent MgTm10Mg2 cuboctahedra, edges with ten TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.40–3.55 Å. In the second Tm site, Tm is bonded to four equivalent Mg and eight Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with four equivalent MgTm10Mg2 cuboctahedra, edges with fourteen TmTm12 cuboctahedra, faces with four equivalent MgTm10Mg2 cuboctahedra, and faces with sixteen TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.45–3.51 Å. In the third Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with eighteen TmTm12 cuboctahedra, edges with eighteen TmTm12 cuboctahedra, faces with six equivalent MgTm10Mg2 cuboctahedra, and faces with fourteen TmTm12 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fourth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm12 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. There are two shorter (3.49 Å) and two longer (3.51 Å) Tm–Tm bond lengths. In the fifth Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form TmTm10Mg2 cuboctahedra that share corners with six equivalent MgTm10Mg2 cuboctahedra, corners with twelve TmTm10Mg2 cuboctahedra, edges with three equivalent MgTm10Mg2 cuboctahedra, edges with fifteen TmTm10Mg2 cuboctahedra, faces with two equivalent MgTm10Mg2 cuboctahedra, and faces with eighteen TmTm12 cuboctahedra. Both Tm–Tm bond lengths are 3.51 Å.