cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711753
title: Materials Data on NpB8O17 by Materials Project

description: NpB8O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Np is bonded in a distorted linear geometry to three O atoms. There are two shorter (1.76 Å) and one longer (2.37 Å) Np–O bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Np and two B atoms. In the eighth O site, O is bonded in a distorted water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one Np atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one B atom. In the seventeenth O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1711754
title: Materials Data on Ti2AlW by Materials Project

description: Ti2WAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Al atoms. All Ti–W bond lengths are 2.76 Å. All Ti–Al bond lengths are 2.76 Å. W is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Al atoms. All W–Al bond lengths are 3.18 Å. Al is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent W atoms.
DOI: 10.17188/1711755
title: Materials Data on Ni3OF5 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: 10.17188/1711756
title: Materials Data on PH6C(NF2)3 by Materials Project

description: CN3H6PF6 is Tetraauricupride structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of six guanidinium molecules and six PF6 clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All P–F bond lengths are 1.64 Å. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1711757
title: Materials Data on Tm4(Al8Pt3)3 by Materials Project

description: Tm4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Tm–Pt bond distances ranging from 3.27–3.54 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.23 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Tm–Pt bond distances ranging from 3.27–3.55 Å. There are a spread of Tm–Al bond distances ranging from 3.07–3.22 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.74 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.75 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Tm and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.60 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two Tm and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Tm and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.63 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tm and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlTmPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Tm and four Pt atoms to form a mixture of distorted edge and corner-sharing AlTmPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tm and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tm and three Pt atoms. In the ninth Al site, Al is bonded to one Tm and four Pt atoms to form a mixture of distorted edge and corner-sharing AlTmPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tm and two Pt atoms.
DOI: 10.17188/1711758
title: Materials Data on Sr7PbN6 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: 10.17188/1711759
title: Materials Data on BaTi4Bi4O15 by Materials Project

description: BaBi4Ti4O15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent BiO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.78–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.52–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.91 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1711760
title: Materials Data on P(H2I)2 by Materials Project

description: P(H2)2(I)2 crystallizes in the tetragonal P4/nmm space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules, four iodine molecules, and four phosphine molecules.
DOI: 10.17188/1711761
title: Materials Data on K3Cu by Materials Project

description: K3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Cu atoms to form distorted KK8Cu4 cuboctahedra that share corners with twelve equivalent KK8Cu4 cuboctahedra, edges with eight equivalent CuK12 cuboctahedra, edges with sixteen equivalent KK8Cu4 cuboctahedra, faces with four equivalent CuK12 cuboctahedra, and faces with fourteen equivalent KK8Cu4 cuboctahedra. All K–K bond lengths are 4.11 Å. All K–Cu bond lengths are 4.11 Å. Cu is bonded to twelve equivalent K atoms to form distorted CuK12 cuboctahedra that share corners with twelve equivalent CuK12 cuboctahedra, edges with twenty-four equivalent KK8Cu4 cuboctahedra, faces with six equivalent CuK12 cuboctahedra, and faces with twelve equivalent KK8Cu4 cuboctahedra.
DOI: 10.17188/1711762
title: Materials Data on Li6NbO6 by Materials Project

description: Li6NbO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.86–2.53 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. Nb is bonded in an octahedral geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Li and one Nb atom to form a mixture of distorted edge and corner-sharing OLi5Nb pentagonal pyramids. In the second O site, O is bonded in a 6-coordinate geometry to five Li and one Nb atom. In the third O site, O is bonded in a 6-coordinate geometry to five Li and one Nb atom.
DOI: 10.17188/1711763
title: Materials Data on Na3(CoO2)5 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: 10.17188/1711764
title: Materials Data on Li2CoCl4 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: 10.17188/1711765
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with four equivalent GaS6 octahedra, corners with four equivalent GaS4 tetrahedra, edges with two equivalent GaS6 octahedra, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Zn–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS6 octahedra, corners with four equivalent ZnS6 octahedra, an edgeedge with one ZnS6 octahedra, and edges with two equivalent GaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Ga–S bond distances ranging from 2.26–2.31 Å. In the second Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with two equivalent GaS4 tetrahedra, edges with two equivalent ZnS6 octahedra, edges with two equivalent GaS6 octahedra, and edges with two equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ga–S bond distances ranging from 2.48–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three Ga3+ atoms to form distorted corner-sharing SZnGa3 tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Ga3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zn2+ and two Ga3+ atoms.
DOI: 10.17188/1711766
title: Materials Data on Li7Fe7SiO16 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: 10.17188/1711767
title: Materials Data on Li6V2C4SO16 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: 10.17188/1711768
title: Materials Data on CsAgH12C4S4(NO4)2 by Materials Project

description: CsAgC4H12S4(NO4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsAgC4H12S4(NO4)2 sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with four SCNO2 tetrahedra, edges with two equivalent CsO8 hexagonal bipyramids, and edges with two equivalent SCNO2 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.11–3.63 Å. Ag1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.16 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to one Ag1+ and two S2- atoms. There is one shorter (1.63 Å) and one longer (1.65 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and a cornercorner with one SCNO2 tetrahedra. Both S–O bond lengths are 1.46 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one SCNO2 tetrahedra, and an edgeedge with one CsO8 hexagonal bipyramid. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom.
DOI: 10.17188/1711769
title: Materials Data on Mg3NiO4 by Materials Project

description: Mg3NiO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form OMg4Ni2 octahedra that share corners with six equivalent OMg4Ni2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.12 Å. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OMg4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711770
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1711771
title: Materials Data on ZnP2H3C4NO8 by Materials Project

description: C4NZnP2H3O8 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight C4N clusters and one ZnP2H3O8 framework. In each C4N cluster, there are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.75 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. N3- is bonded in a distorted bent 150 degrees geometry to four C1+ atoms. In the ZnP2H3O8 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.96 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.