cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727756
title: Materials Data on Ce5Ir3 by Materials Project

description: Ce5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.83–3.23 Å. In the second Ce site, Ce is bonded to four equivalent Ir atoms to form distorted edge-sharing CeIr4 tetrahedra. All Ce–Ir bond lengths are 2.93 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ce atoms. In the second Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Ce atoms.
DOI: 10.17188/1727757
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to eleven H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.67 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.
DOI: 10.17188/1727758
title: Materials Data on LiNiO2 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: 10.17188/1727759
title: Materials Data on CoH8N2(OF2)2 by Materials Project

description: CoN2H8(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CoN2H8(OF2)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Co–F bond distances ranging from 2.05–2.12 Å. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.03 Å) and two longer (1.06 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1727760
title: Materials Data on Ni3Se by Materials Project

description: Ni3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve equivalent NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Se atoms to form distorted NiNi8Se4 cuboctahedra that share corners with four equivalent SeNi12 cuboctahedra, corners with fourteen NiNi8Se4 cuboctahedra, edges with six equivalent SeNi12 cuboctahedra, edges with twelve NiNi8Se4 cuboctahedra, faces with four equivalent SeNi12 cuboctahedra, and faces with sixteen NiNi8Se4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. All Ni–Se bond lengths are 2.58 Å. Se is bonded to twelve Ni atoms to form SeNi12 cuboctahedra that share corners with six equivalent SeNi12 cuboctahedra, corners with twelve NiNi8Se4 cuboctahedra, edges with eighteen NiNi8Se4 cuboctahedra, faces with eight equivalent SeNi12 cuboctahedra, and faces with twelve NiNi8Se4 cuboctahedra.
DOI: 10.17188/1727762
title: Materials Data on HgOF by Materials Project

description: HgOF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Hg is bonded to three equivalent O and three equivalent F atoms to form a mixture of distorted edge and corner-sharing HgO3F3 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Hg–O bond distances ranging from 2.13–2.19 Å. There are a spread of Hg–F bond distances ranging from 2.13–2.51 Å. O is bonded in a trigonal planar geometry to three equivalent Hg atoms. F is bonded in a 3-coordinate geometry to three equivalent Hg atoms.
DOI: 10.17188/1727763
title: Materials Data on Tm5Pt4 by Materials Project

description: Tm5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Pt atoms to form a mixture of distorted corner, edge, and face-sharing TmPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Tm–Pt bond distances ranging from 2.83–3.00 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.89–3.56 Å. In the third Tm site, Tm is bonded to six Pt atoms to form a mixture of corner and face-sharing TmPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Tm–Pt bond distances ranging from 2.81–3.03 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom. The Pt–Pt bond length is 2.77 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Tm atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom.
DOI: 10.17188/1727765
title: Materials Data on Rb2TlCrF6 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: 10.17188/1727766
title: Materials Data on Ba3(AlPt)4 by Materials Project

description: Ba3(PtAl)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.41–3.59 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.34–3.72 Å. All Ba–Al bond lengths are 3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to five Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.61 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to four Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra.
DOI: 10.17188/1727767
title: Materials Data on K2HgSbCl6 by Materials Project

description: K2HgSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All K–Cl bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.88 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.64 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1727768
title: Materials Data on In(MoSe)3 by Materials Project

description: In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.68 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.09 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1727769
title: Materials Data on LiCoPO4 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: 10.17188/1727770
title: Materials Data on PmSm by Materials Project

description: SmPm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Pm atoms to form SmPm6Sm6 cuboctahedra that share corners with eighteen equivalent SmPm6Sm6 cuboctahedra, edges with six equivalent SmPm6Sm6 cuboctahedra, edges with twelve equivalent PmPm6Sm6 cuboctahedra, faces with eight equivalent SmPm6Sm6 cuboctahedra, and faces with twelve equivalent PmPm6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.65 Å. All Sm–Pm bond lengths are 3.66 Å. Pm is bonded to six equivalent Sm and six equivalent Pm atoms to form PmPm6Sm6 cuboctahedra that share corners with eighteen equivalent PmPm6Sm6 cuboctahedra, edges with six equivalent PmPm6Sm6 cuboctahedra, edges with twelve equivalent SmPm6Sm6 cuboctahedra, faces with eight equivalent PmPm6Sm6 cuboctahedra, and faces with twelve equivalent SmPm6Sm6 cuboctahedra. All Pm–Pm bond lengths are 3.65 Å.
DOI: 10.17188/1727771
title: Materials Data on SrSmGa3O7 by Materials Project

description: SrSmGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.99 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.93 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sm3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Sm3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OSr2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Sm3+, and one Ga3+ atom to form distorted OSrSm2Ga tetrahedra that share corners with two OSr2Ga2 tetrahedra and edges with two OSm2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Sm3+, and one Ga3+ atom.
DOI: 10.17188/1727772
title: Materials Data on Ca4Rh6Pb19 by Materials Project

description: Ca4Rh6Pb19 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ca is bonded in a distorted q6 geometry to ten Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.34–3.58 Å. Rh is bonded in a 7-coordinate geometry to one Rh and six Pb atoms. The Rh–Rh bond length is 2.81 Å. There are a spread of Rh–Pb bond distances ranging from 2.71–2.87 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Rh atoms. In the second Pb site, Pb is bonded in a tetrahedral geometry to four equivalent Ca atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Rh atoms.
DOI: 10.17188/1727774
title: Materials Data on Sm2Co17 by Materials Project

description: Sm2Co17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 3.01–3.24 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.67 Å. In the second Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with six equivalent CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.59 Å. In the fourth Co site, Co is bonded to three equivalent Sm and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.47 Å.
DOI: 10.17188/1727775
title: Materials Data on Zr3Ti3P2 by Materials Project

description: Zr3Ti3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent P atoms. All Zr–P bond lengths are 2.69 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent P atoms. All Zr–P bond lengths are 2.67 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to eight Ti and two equivalent P atoms. There are a spread of Zr–Ti bond distances ranging from 2.76–3.12 Å. Both Zr–P bond lengths are 3.27 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.55 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to four equivalent Zr and two equivalent P atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a distorted single-bond geometry to four equivalent Zr and one P atom. The Ti–P bond length is 2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Zr and three Ti atoms to form a mixture of distorted corner, edge, and face-sharing PZr4Ti3 pentagonal bipyramids. In the second P site, P is bonded in a 7-coordinate geometry to six Zr and three Ti atoms.
DOI: 10.17188/1727777
title: Materials Data on LiNiPO4 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: 10.17188/1727779
title: Materials Data on Fe2WO6 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: 10.17188/1727780
title: Materials Data on Sc2CoRh by Materials Project

description: Sc2RhCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RhCo ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Rh and one Co atom. The Sc–Rh bond length is 2.31 Å. The Sc–Co bond length is 2.19 Å. Rh is bonded in a linear geometry to two equivalent Sc atoms. Co is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1727781
title: Materials Data on RbLiMn(BH4)4 by Materials Project

description: RbLiMn(BH4)4 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two RbLiMn(BH4)4 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.93–3.07 Å. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.18 Å. Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 1.98–2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Li1+, one Mn2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom.