cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687669
title: Materials Data on CaU4O17 by Materials Project

description: (CaU4O16)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one CaU4O16 framework. In the CaU4O16 framework, Ca is bonded to five O atoms to form distorted CaO5 square pyramids that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.79 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.93 Å. In the third U site, U is bonded to six O atoms to form distorted UO6 octahedra that share a cornercorner with one CaO5 square pyramid and an edgeedge with one UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.35 Å. In the fourth U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.87–2.78 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three U atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one U atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two U and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a trigonal planar geometry to three U atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1687670
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms.
DOI: 10.17188/1687671
title: Materials Data on Re3S4Br3 by Materials Project

description: Re3S4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3S4Br3 clusters. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. The Re–Br bond length is 2.52 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.52 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.43 Å. The Re–Br bond length is 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Re–S bond lengths. The Re–Br bond length is 2.50 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.53 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Br bond length is 2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.
DOI: 10.17188/1687672
title: Materials Data on K3Nb by Materials Project

description: K3Nb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Nb atoms to form distorted KK4Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with sixteen KK4Nb4 cuboctahedra, edges with four equivalent NbK12 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, and faces with six equivalent KK4Nb4 cuboctahedra. All K–K bond lengths are 4.05 Å. All K–Nb bond lengths are 4.05 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Nb atoms to form KK8Nb4 cuboctahedra that share corners with eight equivalent NbK12 cuboctahedra, corners with twenty KK4Nb4 cuboctahedra, edges with sixteen KK4Nb4 cuboctahedra, faces with four equivalent KK8Nb4 cuboctahedra, and faces with six equivalent NbK12 cuboctahedra. All K–Nb bond lengths are 4.19 Å. Nb is bonded to twelve K atoms to form NbK12 cuboctahedra that share corners with four equivalent NbK12 cuboctahedra, corners with twenty-four KK4Nb4 cuboctahedra, edges with eight equivalent KK4Nb4 cuboctahedra, edges with eight equivalent NbK12 cuboctahedra, faces with four equivalent NbK12 cuboctahedra, and faces with six equivalent KK8Nb4 cuboctahedra.
DOI: 10.17188/1687674
title: Materials Data on MgSc2Ga by Materials Project

description: MgSc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgSc2Ga ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Sc atoms. Both Mg–Sc bond lengths are 3.19 Å. Sc is bonded in a linear geometry to one Mg and one Ga atom. The Sc–Ga bond length is 2.65 Å. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1687675
title: Materials Data on Li3Mn(Si2O5)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: 10.17188/1687676
title: Materials Data on Sm(Mg4Al3)4 by Materials Project

description: Sm(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.36 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Mg, one Sm, and twelve Al atoms. The Mg–Sm bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.25 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg, one Sm, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.30 Å. The Mg–Sm bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.83–3.19 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, one Sm, and five Al atoms. There are two shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. The Mg–Sm bond length is 3.58 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.25 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.33 Å. Sm is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are three shorter (3.21 Å) and six longer (3.25 Å) Sm–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Sm, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sm, and three Al atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Al–Al bond lengths.
DOI: 10.17188/1687677
title: Materials Data on Y3CBr3 by Materials Project

description: Y3CBr3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Y3CBr3 sheets oriented in the (0, 0, 1) direction. Y is bonded to two equivalent C and three equivalent Br atoms to form a mixture of edge and corner-sharing YC2Br3 square pyramids. Both Y–C bond lengths are 2.53 Å. There are a spread of Y–Br bond distances ranging from 2.84–2.94 Å. C is bonded to six equivalent Y atoms to form edge-sharing CY6 octahedra. Br is bonded in a distorted T-shaped geometry to three equivalent Y atoms.
DOI: 10.17188/1687678
title: Materials Data on Ho3Pd4 by Materials Project

description: Ho3Pd4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ho–Pd bond distances ranging from 2.86–3.30 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Ho atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Ho atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Ho and three equivalent Pd atoms. There are one shorter (2.90 Å) and two longer (2.98 Å) Pd–Pd bond lengths.
DOI: 10.17188/1687679
title: Materials Data on U5P4S by Materials Project

description: U5P4S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P site, P is bonded to six U atoms to form a mixture of corner and edge-sharing PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687681
title: Materials Data on BiP4NO12 by Materials Project

description: N2(Bi(PO3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Bi(PO3)4 framework. In the Bi(PO3)4 framework, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1687682
title: Materials Data on Sr2PrMn3O9 by Materials Project

description: Sr2PrMn3O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.05 Å. Pr3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.74 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 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 equivalent MnO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Pr3+, and two Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+, one Pr3+, and two Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Pr3+, and two equivalent Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two Mn+3.67+ atoms.
DOI: 10.17188/1687683
title: Materials Data on CrCoSi2 by Materials Project

description: CrCoSi2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cr6+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.35–2.54 Å. Co2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.28–2.55 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to four equivalent Cr6+ and three equivalent Co2+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent Co2+ atoms.
DOI: 10.17188/1687684
title: Materials Data on Tm5Ir3 by Materials Project

description: Tm5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Tm–Ir bond lengths are 2.98 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Tm–Ir bond distances ranging from 2.83–3.21 Å. Ir is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1687685
title: Materials Data on Ca3Ir3N5 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: 10.17188/1687686
title: Materials Data on Li5Fe2Ni5O12 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: 10.17188/1687687
title: Materials Data on Re3Ir by Materials Project

description: Re3Ir is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Re is bonded to eight equivalent Re and four equivalent Ir atoms to form ReRe8Ir4 cuboctahedra that share corners with twelve equivalent ReRe8Ir4 cuboctahedra, edges with eight equivalent IrRe12 cuboctahedra, edges with sixteen equivalent ReRe8Ir4 cuboctahedra, faces with four equivalent IrRe12 cuboctahedra, and faces with fourteen equivalent ReRe8Ir4 cuboctahedra. All Re–Re bond lengths are 2.76 Å. All Re–Ir bond lengths are 2.76 Å. Ir is bonded to twelve equivalent Re atoms to form IrRe12 cuboctahedra that share corners with twelve equivalent IrRe12 cuboctahedra, edges with twenty-four equivalent ReRe8Ir4 cuboctahedra, faces with six equivalent IrRe12 cuboctahedra, and faces with twelve equivalent ReRe8Ir4 cuboctahedra.
DOI: 10.17188/1687688
title: Materials Data on CsPb2I5 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: 10.17188/1687689
title: Materials Data on Li2CoSiO4 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