cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743514
title: Materials Data on AlP2H18(C2Cl)3 by Materials Project

description: (P(CH3)3)2AlCl3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four aluminum trichloride molecules and eight trimethylphosphine molecules.
DOI: 10.17188/1743515
title: Materials Data on Tb(ClO4)3 by Materials Project

description: Tb(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.39 Å) and three longer (2.51 Å) Tb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1743516
title: Materials Data on PmDyTl2 by Materials Project

description: DyPmTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.33 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.33 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pm atoms.
DOI: 10.17188/1743517
title: Materials Data on Ag3B5O9 by Materials Project

description: Ag3B5O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.21 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.58 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.54 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1743519
title: Materials Data on ZrGaIr2 by Materials Project

description: ZrIr2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrIr2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.24 Å. Ir is bonded in a linear geometry to one Zr and one Ga atom. The Ir–Ga bond length is 2.44 Å. Ga is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1743520
title: Materials Data on BHO2 by Materials Project

description: HBO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom.
DOI: 10.17188/1743521
title: Materials Data on NaW(ClO)2 by Materials Project

description: NaWO2Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent WCl2O4 octahedra, corners with four equivalent NaCl6 pentagonal pyramids, edges with two equivalent NaCl6 pentagonal pyramids, and faces with two equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–72°. There are two shorter (2.82 Å) and four longer (2.90 Å) Na–Cl bond lengths. W5+ is bonded to four O2- and two Cl1- atoms to form distorted WCl2O4 octahedra that share corners with four equivalent WCl2O4 octahedra and corners with six equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are one shorter (2.45 Å) and one longer (2.55 Å) W–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W5+ atom.
DOI: 10.17188/1743522
title: Materials Data on TaN2 by Materials Project

description: TaN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ta–N bond lengths are 2.10 Å. N+2.50- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1743523
title: Materials Data on SbN 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: 10.17188/1743524
title: Materials Data on MgMn2O4 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: 10.17188/1743525
title: Materials Data on C15Br7 by Materials Project

description: (C)9(BrC)6Br crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four bromomethane molecules, two dibromine molecules, four ethyne molecules, and twenty-eight medicinal charcoal molecules.
DOI: 10.17188/1743526
title: Materials Data on La2TiCoO6 by Materials Project

description: La2CoTiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. All Co–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Co2+ atom.
DOI: 10.17188/1743527
title: Materials Data on Er3Rh2 by Materials Project

description: Er3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.86–3.44 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Rh bond lengths. In the third Er site, Er is bonded to six Rh atoms to form distorted ErRh6 octahedra that share an edgeedge with one ErRh6 octahedra and an edgeedge with one ErRh4 tetrahedra. There are a spread of Er–Rh bond distances ranging from 2.82–3.19 Å. In the fourth Er site, Er is bonded to four equivalent Rh atoms to form edge-sharing ErRh4 tetrahedra. All Er–Rh bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.74–3.42 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Er atoms.
DOI: 10.17188/1743528
title: Materials Data on NdCo9Si2 by Materials Project

description: NdCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 3.03–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Nd, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.63 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.64 Å. There are one shorter (2.36 Å) and one longer (2.37 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1743529
title: Materials Data on Ta2BiO6F by Materials Project

description: Ta2BiO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent BiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–43°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four equivalent BiO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. Bi3+ is bonded to six O2- and two equivalent F1- atoms to form distorted BiO6F2 hexagonal bipyramids that share edges with two equivalent BiO6F2 hexagonal bipyramids and edges with six TaO6 octahedra. There are four shorter (2.58 Å) and two longer (2.64 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Bi3+ atom. F1- is bonded in a bent 120 degrees geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1743531
title: Materials Data on NaInSn4 by Materials Project

description: NaInSn4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Na is bonded in a distorted q6 geometry to two equivalent In and eight equivalent Sn atoms. Both Na–In bond lengths are 3.08 Å. All Na–Sn bond lengths are 3.21 Å. In is bonded in a 10-coordinate geometry to two equivalent Na and eight equivalent Sn atoms. All In–Sn bond lengths are 3.21 Å. Sn is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent In, and one Sn atom. The Sn–Sn bond length is 3.12 Å.
DOI: 10.17188/1743532
title: Materials Data on Ni2(CN2)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: 10.17188/1743533
title: Materials Data on HoThRu2 by Materials Project

description: ThHoRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Th–Ru bond lengths are 3.01 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ho–Ru bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Ho atoms.
DOI: 10.17188/1743534
title: Materials Data on LiTiCoO4 by Materials Project

description: LiCoTiO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. All Ti–O bond lengths are 1.98 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.00 Å) and two longer (2.09 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Co3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCo2 tetrahedra.
DOI: 10.17188/1743535
title: Materials Data on LiCo(CO3)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: 10.17188/1743536
title: Materials Data on Li(CuN)3 by Materials Project

description: Li(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form corner-sharing LiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–N bond lengths are 2.02 Å. Cu+2.67+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.02 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu+2.67+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743537
title: Materials Data on TaFeO4 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: 10.17188/1743538
title: Materials Data on Ca3TeN4 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: 10.17188/1743539
title: Materials Data on C8I3N4 by Materials Project

description: (C2N)4(I)3 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C2N clusters and four I clusters. In each C2N cluster, there are six inequivalent C+1.88+ sites. In the first C+1.88+ site, C+1.88+ is bonded in a single-bond geometry to one C+1.88+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.25 Å. In the second C+1.88+ site, C+1.88+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.36 Å) and one longer (1.59 Å) C–N bond length. In the third C+1.88+ site, C+1.88+ is bonded in a water-like geometry to two equivalent C+1.88+ atoms. In the fourth C+1.88+ site, C+1.88+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fifth C+1.88+ site, C+1.88+ is bonded in a distorted single-bond geometry to one C+1.88+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.28 Å. In the sixth C+1.88+ site, C+1.88+ is bonded in a single-bond geometry to one C+1.88+ atom. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+1.88+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.88+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.88+ atoms. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.89 Å. In the second I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms.
DOI: 10.17188/1743540
title: Materials Data on NaN3 by Materials Project

description: NaN3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six N+0.33- atoms to form edge-sharing NaN6 octahedra. There are three shorter (2.52 Å) and three longer (2.58 Å) Na–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N trigonal pyramids. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded to three equivalent Na1+ and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NNa3N tetrahedra.
DOI: 10.17188/1743542
title: Materials Data on ErPd2 by Materials Project

description: ErPd2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to eight equivalent Pd atoms to form distorted edge-sharing ErPd8 hexagonal bipyramids. All Er–Pd bond lengths are 2.87 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.