cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720863
title: Materials Data on PbIO by Materials Project

description: PbOI crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two PbO ribbons oriented in the (1, 0, 0) direction. In each PbO ribbon, Pb is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. There are two shorter (2.24 Å) and one longer (2.31 Å) Pb–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Pb atoms.
DOI: 10.17188/1720864
title: Materials Data on Lu4Ga12Ni by Materials Project

description: Lu4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with twelve equivalent LuGa12 cuboctahedra, edges with twelve equivalent GaLu4Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, faces with six equivalent GaLu4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Lu–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaLu4Ga8 cuboctahedra and faces with eight equivalent LuGa12 cuboctahedra. All Ni–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with six equivalent GaLu4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.79 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Lu, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1720865
title: Materials Data on MnCd4O5 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: 10.17188/1720866
title: Materials Data on HoCuGe by Materials Project

description: HoCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing HoCu6Ge6 cuboctahedra. All Ho–Cu bond lengths are 3.05 Å. All Ho–Ge bond lengths are 3.05 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Cu atoms.
DOI: 10.17188/1720867
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.06 Å) and four longer (2.12 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are four shorter (2.07 Å) and four longer (2.12 Å) Mg–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1720868
title: Materials Data on MgAl2SiO5 by Materials Project

description: MgAl2SiO5 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two MgAl2SiO5 sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.96 Å. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) Al–O bond length. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and two equivalent Si atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two equivalent Al atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Mg and two equivalent Al atoms.
DOI: 10.17188/1720869
title: Materials Data on Ti9Fe11O30 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: 10.17188/1720870
title: Materials Data on Na4XeO12 by Materials Project

description: XeNa4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.17 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.64 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Xe and three Na atoms to form corner-sharing ONa3Xe tetrahedra. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. The O–O bond length is 1.37 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.36 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1720871
title: Materials Data on HfNbCN by Materials Project

description: HfNbCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form HfC3N3 octahedra that share corners with six equivalent NbC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.26 Å. All Hf–N bond lengths are 2.28 Å. Nb3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form NbC3N3 octahedra that share corners with six equivalent HfC3N3 octahedra, edges with six equivalent HfC3N3 octahedra, and edges with six equivalent NbC3N3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.24 Å. All Nb–N bond lengths are 2.30 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Nb3+ atoms to form CHf3Nb3 octahedra that share corners with six equivalent NHf3Nb3 octahedra, edges with six equivalent CHf3Nb3 octahedra, and edges with six equivalent NHf3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Hf4+ and three equivalent Nb3+ atoms to form NHf3Nb3 octahedra that share corners with six equivalent CHf3Nb3 octahedra, edges with six equivalent CHf3Nb3 octahedra, and edges with six equivalent NHf3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1720872
title: Materials Data on Nd2Al3Ga by Materials Project

description: Nd2GaAl3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Ga and ten Al atoms to form a mixture of edge and face-sharing NdAl10Ga2 cuboctahedra. Both Nd–Ga bond lengths are 3.24 Å. There are a spread of Nd–Al bond distances ranging from 3.24–3.27 Å. In the second Nd site, Nd is bonded to four equivalent Ga and eight Al atoms to form a mixture of edge and face-sharing NdAl8Ga4 cuboctahedra. All Nd–Ga bond lengths are 3.23 Å. There are a spread of Nd–Al bond distances ranging from 3.23–3.26 Å. Ga is bonded in a 3-coordinate geometry to six Nd and three Al atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Nd and three Al atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Nd, two equivalent Ga, and one Al atom. In the third Al site, Al is bonded in a 1-coordinate geometry to six Nd, one Ga, and two equivalent Al atoms.
DOI: 10.17188/1720873
title: Materials Data on LaCo5H3 by Materials Project

description: LaCo5H3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to two equivalent Co and six H atoms. Both La–Co bond lengths are 2.87 Å. There are four shorter (2.39 Å) and two longer (2.52 Å) La–H bond lengths. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the second Co site, Co is bonded in a distorted single-bond geometry to one La, two equivalent Co, and one H atom. The Co–H bond length is 1.75 Å. In the third Co site, Co is bonded in a linear geometry to two equivalent Co and two equivalent H atoms. Both Co–H bond lengths are 1.63 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to two equivalent Co and four H atoms. There is two shorter (1.60 Å) and two longer (2.02 Å) Co–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent La and four Co atoms to form HLa2Co4 octahedra that share corners with four equivalent HLa2Co4 octahedra, corners with four equivalent HLa2Co2 tetrahedra, and edges with four equivalent HLa2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H site, H is bonded to two equivalent La and two Co atoms to form HLa2Co2 tetrahedra that share corners with two equivalent HLa2Co4 octahedra, corners with six equivalent HLa2Co2 tetrahedra, edges with two equivalent HLa2Co4 octahedra, and an edgeedge with one HLa2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 63°.
DOI: 10.17188/1720874
title: Materials Data on Rb3NpO9 by Materials Project

description: Rb3NpO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.15 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.22 Å. Np is bonded in an octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.88–2.49 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to four equivalent Rb atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Rb and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one Np atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Np, and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one Np atom.
DOI: 10.17188/1720875
title: Materials Data on CsZrUTe5 by Materials Project

description: CsUZrTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent ZrTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Te bond distances ranging from 4.00–4.30 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.11 Å) and two longer (3.40 Å) U–Te bond lengths. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent ZrTe6 octahedra. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent U5+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Zr4+ atoms.
DOI: 10.17188/1720876
title: Materials Data on K2HoF5 by Materials Project

description: K2HoF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. Ho3+ is bonded to seven F1- atoms to form distorted edge-sharing HoF7 pentagonal bipyramids. There are a spread of Ho–F bond distances ranging from 2.19–2.29 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ho3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1720877
title: Materials Data on CdSnN2 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: 10.17188/1720878
title: Materials Data on Li2CrCo3O8 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: 10.17188/1720879
title: Materials Data on ZrBr by Materials Project

description: ZrBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ZrBr sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. There are one shorter (2.79 Å) and two longer (2.80 Å) Zr–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.
DOI: 10.17188/1720880
title: Materials Data on Gd3CuSiS7 by Materials Project

description: Gd3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.10 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.
DOI: 10.17188/1720881
title: Materials Data on DySn3 by Materials Project

description: DySn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Sn atoms to form DySn12 cuboctahedra that share corners with four equivalent DySn12 cuboctahedra, corners with two equivalent SnDy4Sn square pyramids, and faces with four equivalent DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.14–3.47 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.15–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Dy and one Sn atom to form distorted SnDy4Sn square pyramids that share corners with two equivalent DySn12 cuboctahedra, corners with four equivalent SnDy4Sn square pyramids, and edges with four equivalent SnDy4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Dy and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.30 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Dy and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms.
DOI: 10.17188/1720883
title: Materials Data on RbMgPO4 by Materials Project

description: RbMgPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.60 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.95 Å) Mg–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1720884
title: Materials Data on CsV(SO4)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: 10.17188/1720887
title: Materials Data on Cs2InAuF6 by Materials Project

description: Cs2AuInF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent AuF6 octahedra, and faces with four equivalent InF6 octahedra. All Cs–F bond lengths are 3.30 Å. Au1+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.53 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Au1+, and one In3+ atom.