cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1758586
title: Materials Data on ZnH7C3NO6 by Materials Project

description: ZnH3(CO2)3NH4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six ammonium molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.16 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1758587
title: Materials Data on Zr6Ga16Pd7 by Materials Project

description: Zr6Pd7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Pd and eight Ga atoms. All Zr–Pd bond lengths are 3.22 Å. There are four shorter (2.87 Å) and four longer (3.18 Å) Zr–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted corner and face-sharing PdZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.74 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Pd atoms.
DOI: 10.17188/1758588
title: Materials Data on U2GeS2 by Materials Project

description: (US)2Ge crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one germanium molecule and two US clusters. In each US cluster, U is bonded in a single-bond geometry to one S atom. The U–S bond length is 2.35 Å. S is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1758589
title: Materials Data on Ba4Ga5AgSe12 by Materials Project

description: Ba4AgGa5Se12 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.43 Å. There are a spread of Ba–Se bond distances ranging from 3.36–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one Ag1+ and eight Se2- atoms. The Ba–Ag bond length is 3.42 Å. There are a spread of Ba–Se bond distances ranging from 3.37–3.78 Å. Ag1+ is bonded to four Ba2+ and four Se2- atoms to form distorted AgBa4Se4 tetrahedra that share corners with four GaSe4 tetrahedra. All Ag–Se bond lengths are 2.65 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one AgBa4Se4 tetrahedra and corners with three GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.47 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the fourth Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form corner-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1758591
title: Materials Data on Li3GdO3 by Materials Project

description: Li3GdO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three GdO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.34 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Gd–O bond lengths are 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids.
DOI: 10.17188/1758592
title: Materials Data on Te3W2Se4(Cl4O)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: 10.17188/1758593
title: Materials Data on Zn2CoWO6 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: 10.17188/1758594
title: Materials Data on CaSnS3 by Materials Project

description: CaSn(S)3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, four calcium molecules, four hydrogen disulfide molecules, and four hydrogen sulfide molecules.
DOI: 10.17188/1758595
title: Materials Data on Si3Bi5N9 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: 10.17188/1758596
title: Materials Data on MgNiP2O7 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: 10.17188/1758598
title: Materials Data on Eu3Sc2Al3O12 by Materials Project

description: Eu3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Eu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.55 Å) Eu–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1758599
title: Materials Data on Li8Fe(O2F)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: 10.17188/1758600
title: Materials Data on TaVP by Materials Project

description: TaVP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.79 Å. V is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of V–P bond distances ranging from 2.37–2.49 Å. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent V atoms.
DOI: 10.17188/1758601
title: Materials Data on V2CuH18(N3O5)2 by Materials Project

description: V2CuH18(N3O5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one V2CuH18(N3O5)2 cluster. V5+ is bonded in a 6-coordinate geometry to one N+1.67- and five O2- atoms. The V–N bond length is 2.12 Å. There are a spread of V–O bond distances ranging from 1.67–1.91 Å. Cu2+ is bonded in a distorted octahedral geometry to four N+1.67- and two equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Cu–N bond lengths. Both Cu–O bond lengths are 2.63 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom.
DOI: 10.17188/1758602
title: Materials Data on Li2VO2F 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: 10.17188/1758603
title: Materials Data on Mn2Hg2O7 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: 10.17188/1758605
title: Materials Data on SrNd3(NiO4)2 by Materials Project

description: SrNd3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.73 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ni–O bond distances ranging from 1.87–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Ni+2.50+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with four OSr2Nd3Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with sixteen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two Ni+2.50+ atoms to form distorted OSrNd3Ni2 octahedra that share corners with eleven OSrNd4Ni octahedra, edges with two equivalent OSrNd3Ni2 octahedra, and faces with seven OSrNd4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–54°.
DOI: 10.17188/1758606
title: Materials Data on Tb2(MoO4)3 by Materials Project

description: Tb2(MoO4)3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one TbO7 hexagonal pyramid. There are a spread of Tb–O bond distances ranging from 2.26–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent TbO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with four equivalent TbO7 hexagonal pyramids. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one Mo6+ atom.
DOI: 10.17188/1758607
title: Materials Data on KCuN 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: 10.17188/1758608
title: Materials Data on LaMgCrMoO6 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: 10.17188/1758609
title: Materials Data on Ca5(PO4)3 by Materials Project

description: Ca5(PO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.84 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P+4.67+ atom.
DOI: 10.17188/1758610
title: Materials Data on K2RbSbI6 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: 10.17188/1758611
title: Materials Data on NaNi5O6 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: 10.17188/1758612
title: Materials Data on NaFeO3 by Materials Project

description: NaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Na–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Na and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.