cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710672
title: Materials Data on Nb2Al3Ir by Materials Project

description: Nb2IrAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to four equivalent Nb, three equivalent Ir, and nine equivalent Al atoms. There are one shorter (2.83 Å) and three longer (3.24 Å) Nb–Nb bond lengths. All Nb–Ir bond lengths are 3.07 Å. There are six shorter (2.97 Å) and three longer (2.98 Å) Nb–Al bond lengths. Ir is bonded to six equivalent Nb and six equivalent Al atoms to form a mixture of distorted edge and face-sharing IrNb6Al6 cuboctahedra. All Ir–Al bond lengths are 2.52 Å. Al is bonded in a distorted water-like geometry to six equivalent Nb and two equivalent Ir atoms.
DOI: 10.17188/1710673
title: Materials Data on Na3Li3Mn2P2(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: 10.17188/1710674
title: Materials Data on ErCoGe2 by Materials Project

description: ErCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Er–Co bond lengths are 3.16 Å. There are a spread of Er–Ge bond distances ranging from 3.09–3.25 Å. Co is bonded in a 5-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.25–2.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Co atoms.
DOI: 10.17188/1710677
title: Materials Data on ZrScRu2 by Materials Project

description: ScZrRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrRu2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.28 Å. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.24 Å. Ru is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1710679
title: Materials Data on K3LuCl6 by Materials Project

description: K3LuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All K–Cl bond lengths are 3.93 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.97 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a linear geometry to five K1+ and one Lu3+ atom.
DOI: 10.17188/1710680
title: Materials Data on K2MnO4 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: 10.17188/1710681
title: Materials Data on Th(NO4)4 by Materials Project

description: Th(N2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and four Th(N2O7)2 clusters. In each Th(N2O7)2 cluster, Th is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.44–3.09 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom.
DOI: 10.17188/1710682
title: Materials Data on HfCrGa2 by Materials Project

description: HfCrGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Cr and eight Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.03–3.16 Å. There are a spread of Hf–Ga bond distances ranging from 2.82–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Cr and seven Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.12–3.28 Å. There are a spread of Hf–Ga bond distances ranging from 2.78–2.98 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, one Cr, and six Ga atoms. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.46–2.68 Å. In the second Cr site, Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form distorted face-sharing CrHf4Cr2Ga6 cuboctahedra. There are a spread of Cr–Ga bond distances ranging from 2.50–2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.95 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are one shorter (2.84 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Cr, and one Ga atom. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, four Cr, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Cr, and two Ga atoms.
DOI: 10.17188/1710684
title: Materials Data on NaBiPd2 by Materials Project

description: NaPd2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2Bi ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.82 Å. Pd is bonded in a linear geometry to one Na and one Bi atom. The Pd–Bi bond length is 2.50 Å. Bi is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1710685
title: Materials Data on Mn12O7F17 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: 10.17188/1710686
title: Materials Data on LiMnPO4 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: 10.17188/1710687
title: Materials Data on LiFePH2O5 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: 10.17188/1710688
title: Materials Data on ErSc(BO3)2 by Materials Project

description: ErSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Er–O bond lengths are 2.29 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1710689
title: Materials Data on MnAl(WO4)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: 10.17188/1710690
title: Materials Data on Li4AuS4 by Materials Project

description: Li4AuS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five equivalent S+1.75- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.81 Å. Au3+ is bonded in a tetrahedral geometry to four equivalent S+1.75- atoms. All Au–S bond lengths are 2.54 Å. S+1.75- is bonded in a 3-coordinate geometry to five equivalent Li1+ and one Au3+ atom.
DOI: 10.17188/1710691
title: Materials Data on Co 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: 10.17188/1710692
title: Materials Data on Na2LiMnPCO7 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: 10.17188/1710693
title: Materials Data on LiVF4 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: 10.17188/1710694
title: Materials Data on Li5Ti6FeO16 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: 10.17188/1710695
title: Materials Data on CsSrSiHO4 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: 10.17188/1710696
title: Materials Data on Ga3Pb by Materials Project

description: Ga3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded in a square co-planar geometry to four equivalent Pb atoms. All Ga–Pb bond lengths are 3.20 Å. Pb is bonded to twelve equivalent Ga atoms to form a mixture of face and corner-sharing PbGa12 cuboctahedra.
DOI: 10.17188/1710697
title: Materials Data on LiMn2F5 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: 10.17188/1710698
title: Materials Data on LaAl12O19 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: 10.17188/1710699
title: Materials Data on Na5CaAl5Fe(SiO3)12 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: 10.17188/1710700
title: Materials Data on Cd2TeSe by Materials Project

description: Cd2TeSe is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.83 Å. The Cd–Se bond length is 2.68 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–Se bond lengths are 2.74 Å. Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six equivalent TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.
DOI: 10.17188/1710701
title: Materials Data on Yb6Al7Cu16 by Materials Project

description: Yb6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.94 Å) and four longer (3.04 Å) Yb–Cu bond lengths. All Yb–Al bond lengths are 3.11 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Yb, three equivalent Cu, and four Al atoms. All Cu–Cu bond lengths are 2.68 Å. There are one shorter (2.60 Å) and three longer (2.69 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Yb, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.72 Å. All Cu–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Yb and eight Cu atoms to form a mixture of distorted face and corner-sharing AlYb4Cu8 cuboctahedra.
DOI: 10.17188/1710702
title: Materials Data on C2NCl by Materials Project

description: ClCCN crystallizes in the orthorhombic Ibam space group. The structure is zero-dimensional and consists of eight akos006376967 molecules. C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.31 Å. The C–Cl bond length is 2.15 Å. N3- is bonded in a water-like geometry to two equivalent C2+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent C2+ atoms.
DOI: 10.17188/1710703
title: Materials Data on Li16V3Ga13O32 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: 10.17188/1710704
title: Materials Data on NiH12(ClO3)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: 10.17188/1710705
title: Materials Data on NaMoC2NO9 by Materials Project

description: (NaMoC2O9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one NaMoC2O9 sheet oriented in the (0, 0, 1) direction. In the NaMoC2O9 sheet, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.29 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.
DOI: 10.17188/1710706
title: Materials Data on Li2MnO3 by Materials Project

description: Li2MnO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.18–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn4+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn4+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Li1+ and one Mn4+ atom to form a mixture of edge and corner-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1710707
title: Materials Data on MgAlCrS4 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: 10.17188/1710708
title: Materials Data on N2 by Materials Project

description: N2 is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N is bonded to twelve equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing NN12 cuboctahedra. All N–N bond lengths are 2.17 Å.
DOI: 10.17188/1710709
title: Materials Data on TbSi2IrRh by Materials Project

description: TbIrRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Ir, four equivalent Rh, and eight equivalent Si atoms. All Tb–Ir bond lengths are 3.23 Å. All Tb–Rh bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Tb and four equivalent Si atoms to form distorted IrTb4Si4 tetrahedra that share corners with four equivalent RhTb4Si4 tetrahedra, corners with eight equivalent IrTb4Si4 tetrahedra, edges with two equivalent RhTb4Si4 tetrahedra, edges with four equivalent IrTb4Si4 tetrahedra, and faces with four equivalent RhTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Rh is bonded to four equivalent Tb and four equivalent Si atoms to form distorted RhTb4Si4 tetrahedra that share corners with four equivalent IrTb4Si4 tetrahedra, corners with eight equivalent RhTb4Si4 tetrahedra, edges with two equivalent IrTb4Si4 tetrahedra, edges with four equivalent RhTb4Si4 tetrahedra, and faces with four equivalent IrTb4Si4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, two equivalent Ir, two equivalent Rh, and one Si atom. The Si–Si bond length is 2.43 Å.