cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753856
title: Materials Data on CsNaMg6 by Materials Project

description: CsNaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Na and ten Mg atoms to form CsNa2Mg10 cuboctahedra that share corners with four equivalent NaCs2Mg10 cuboctahedra, corners with six equivalent CsNa2Mg10 cuboctahedra, edges with two equivalent NaCs2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. Both Cs–Na bond lengths are 3.40 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.60 Å. Na is bonded to two equivalent Cs and ten Mg atoms to form NaCs2Mg10 cuboctahedra that share corners with four equivalent CsNa2Mg10 cuboctahedra, corners with six equivalent NaCs2Mg10 cuboctahedra, edges with two equivalent CsNa2Mg10 cuboctahedra, faces with two equivalent CsNa2Mg10 cuboctahedra, and faces with two equivalent NaCs2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.47–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Na, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.36–3.52 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Cs, two equivalent Na, and three Mg atoms. The Mg–Mg bond length is 3.29 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na and six Mg atoms. Both Mg–Mg bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and eight Mg atoms.
DOI: 10.17188/1753857
title: Materials Data on Rb3Mg by Materials Project

description: (Rb)3Mg is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four magnesium molecules and one Rb framework. In the Rb framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.40 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1753858
title: Materials Data on Cu4W(SCl)4 by Materials Project

description: Cu2WS4(CuCl2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Cu2WS4 ribbons oriented in the (0, 0, 1) direction and two CuCl2 ribbons oriented in the (0, 0, 1) direction. In each Cu2WS4 ribbon, there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.55 Å) and six longer (2.56 Å) W–S bond lengths. In the second W6+ site, W6+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) W–S bond lengths. Cu+1.50+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two W6+ and two equivalent Cu+1.50+ atoms. In each CuCl2 ribbon, there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.27 Å) and two longer (2.31 Å) Cu–Cl bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu+1.50+ atoms.
DOI: 10.17188/1753860
title: Materials Data on Al5FeNi by Materials Project

description: Al5FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.34–2.68 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Fe–Al bond distances ranging from 2.36–2.63 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.43–2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.75 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.64 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to three Fe, one Ni, and one Al atom. The Al–Al bond length is 2.60 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Ni, and one Al atom. The Al–Al bond length is 2.66 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Fe, three Ni, and one Al atom. The Al–Al bond length is 2.67 Å. In the fifth Al site, Al is bonded to two equivalent Fe, four Ni, and six Al atoms to form distorted face-sharing AlAl6Fe2Ni4 cuboctahedra. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Fe and one Ni atom. In the seventh Al site, Al is bonded in a 2-coordinate geometry to three Fe atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to one Fe and two Ni atoms. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Fe and two equivalent Ni atoms.
DOI: 10.17188/1753861
title: Materials Data on K2NiP4(HO2)8 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: 10.17188/1753862
title: Materials Data on Rb2NaInI6 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: 10.17188/1753863
title: Materials Data on SbN2Cl3F2 by Materials Project

description: N2SbCl3F2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and eight SbCl3F2 clusters. In each SbCl3F2 cluster, Sb3+ is bonded in a distorted square pyramidal geometry to three Cl1- and two F1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.32–2.37 Å. There is one shorter (1.89 Å) and one longer (1.92 Å) Sb–F bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1753864
title: Materials Data on KGd(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: 10.17188/1753865
title: Materials Data on Li2FePCO7 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: 10.17188/1753867
title: Materials Data on ZrTaRu2 by Materials Project

description: ZrTaRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTaRu2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.31 Å. Ta is bonded in a linear geometry to two equivalent Ru atoms. Both Ta–Ru bond lengths are 2.21 Å. Ru is bonded in a linear geometry to one Zr and one Ta atom.
DOI: 10.17188/1753868
title: Materials Data on Sr3Ti by Materials Project

description: Sr3Ti is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with twelve equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra. There are four shorter (3.89 Å) and four longer (3.90 Å) Sr–Sr bond lengths. All Sr–Ti bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ti atoms to form distorted SrSr8Ti4 cuboctahedra that share corners with four equivalent SrSr8Ti4 cuboctahedra, corners with eight equivalent TiSr12 cuboctahedra, edges with twenty-four SrSr8Ti4 cuboctahedra, faces with six equivalent TiSr12 cuboctahedra, and faces with twelve SrSr8Ti4 cuboctahedra. All Sr–Ti bond lengths are 3.89 Å. Ti is bonded to twelve Sr atoms to form TiSr12 cuboctahedra that share corners with four equivalent TiSr12 cuboctahedra, corners with eight equivalent SrSr8Ti4 cuboctahedra, edges with eight equivalent TiSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ti4 cuboctahedra, faces with four equivalent TiSr12 cuboctahedra, and faces with fourteen SrSr8Ti4 cuboctahedra.
DOI: 10.17188/1753869
title: Materials Data on CsLu(MoO4)2 by Materials Project

description: CsLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.26 Å) and six longer (3.49 Å) Cs–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.76 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1753870
title: Materials Data on CaAcGa2 by Materials Project

description: CaAcGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ca–Ga bond lengths are 3.31 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ac–Ga bond lengths are 3.31 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.
DOI: 10.17188/1753871
title: Materials Data on LaAsIr by Materials Project

description: LaIrAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Ir and six equivalent As atoms to form a mixture of edge and face-sharing LaAs6Ir6 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.28 Å) La–Ir bond lengths. There are four shorter (3.21 Å) and two longer (3.35 Å) La–As bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. In the third Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent As atoms. There are two shorter (3.22 Å) and four longer (3.28 Å) Ir–La bond lengths. There are two shorter (2.47 Å) and one longer (2.48 Å) Ir–As bond lengths. As is bonded in a 9-coordinate geometry to six equivalent La and three Ir atoms.
DOI: 10.17188/1753872
title: Materials Data on MnGaFe2 by Materials Project

description: Fe2MnGa is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Fe and four equivalent Ga atoms to form MnGa4Fe8 cuboctahedra that share corners with twelve equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, faces with six equivalent MnGa4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.63 Å. All Mn–Ga bond lengths are 2.54 Å. Fe is bonded to four equivalent Mn, four equivalent Fe, and four equivalent Ga atoms to form FeMn4Ga4Fe4 cuboctahedra that share corners with twelve equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, and faces with ten equivalent FeMn4Ga4Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. All Fe–Ga bond lengths are 2.63 Å. Ga is bonded to four equivalent Mn and eight equivalent Fe atoms to form GaMn4Fe8 cuboctahedra that share corners with twelve equivalent GaMn4Fe8 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with six equivalent GaMn4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra.
DOI: 10.17188/1753873
title: Materials Data on KNa2Li3Fe2(Si2O5)6 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: 10.17188/1753874
title: Materials Data on Y5Pt3 by Materials Project

description: Y5Pt3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Y–Pt bond lengths are 3.06 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.91–3.32 Å. Pt is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1753875
title: Materials Data on CaV4Co(CuO6)2 by Materials Project

description: CaCu2CoV4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.63 Å. V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. Co2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.50+, and one Cu1+ atom.
DOI: 10.17188/1753877
title: Materials Data on LiCr3Ni(SO4)6 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: 10.17188/1753878
title: Materials Data on Li4TiCo5O12 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: 10.17188/1753879
title: Materials Data on HoPaTc2 by Materials Project

description: PaHoTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.96 Å. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Ho–Tc bond lengths are 2.96 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Ho3+ atoms.
DOI: 10.17188/1753880
title: Materials Data on Ba(ErSe2)2 by Materials Project

description: Ba(ErSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.51 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.82–2.89 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–Se bond distances ranging from 2.83–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Er3 trigonal bipyramids.
DOI: 10.17188/1753881
title: Materials Data on GdHo3 by Materials Project

description: Ho3Gd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Gd atoms to form HoGd4Ho8 cuboctahedra that share corners with twelve equivalent HoGd4Ho8 cuboctahedra, edges with eight equivalent GdHo12 cuboctahedra, edges with sixteen HoGd4Ho8 cuboctahedra, faces with four equivalent GdHo12 cuboctahedra, and faces with fourteen HoGd4Ho8 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.57 Å) Ho–Ho bond lengths. All Ho–Gd bond lengths are 3.57 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Gd atoms to form HoGd4Ho8 cuboctahedra that share corners with four equivalent HoGd4Ho8 cuboctahedra, corners with eight equivalent GdHo12 cuboctahedra, edges with twenty-four HoGd4Ho8 cuboctahedra, faces with six equivalent GdHo12 cuboctahedra, and faces with twelve HoGd4Ho8 cuboctahedra. All Ho–Gd bond lengths are 3.54 Å. Gd is bonded to twelve Ho atoms to form GdHo12 cuboctahedra that share corners with four equivalent GdHo12 cuboctahedra, corners with eight equivalent HoGd4Ho8 cuboctahedra, edges with eight equivalent GdHo12 cuboctahedra, edges with sixteen equivalent HoGd4Ho8 cuboctahedra, faces with four equivalent GdHo12 cuboctahedra, and faces with fourteen HoGd4Ho8 cuboctahedra.