cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749354
title: Materials Data on Li2Si6Ni3O16 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: 10.17188/1749355
title: Materials Data on LiMn(SiO3)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: 10.17188/1749357
title: Materials Data on AlVO3 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: 10.17188/1749358
title: Materials Data on Mg2Al2O5 by Materials Project

description: Mg2Al2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.27 Å. In the second Mg2+ site, Mg2+ is bonded to twelve O2- atoms to form distorted MgO12 cuboctahedra that share corners with four equivalent MgO12 cuboctahedra, faces with four equivalent MgO12 cuboctahedra, and faces with eight equivalent AlO5 square pyramids. There are four shorter (2.55 Å) and eight longer (2.79 Å) Mg–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with five equivalent AlO5 square pyramids and faces with four equivalent MgO12 cuboctahedra. There is one shorter (1.79 Å) and four longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mg2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OMg4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1749359
title: Materials Data on AlVFe2 by Materials Project

description: Fe2VAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Al atoms. There are four shorter (2.53 Å) and six longer (2.93 Å) V–Fe bond lengths. All V–Al bond lengths are 2.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to six equivalent V, four equivalent Fe, and four equivalent Al atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Al bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent V, four equivalent Fe, and six equivalent Al atoms. All Fe–Al bond lengths are 2.93 Å. Al is bonded in a 8-coordinate geometry to four equivalent V and ten Fe atoms.
DOI: 10.17188/1749361
title: Materials Data on ZnFe2As2(HO5)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: 10.17188/1749362
title: Materials Data on MnZnF6 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: 10.17188/1749363
title: Materials Data on LiMn3CrO8 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: 10.17188/1749364
title: Materials Data on CrAgO4 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: 10.17188/1749365
title: Materials Data on Bi12SbO20 by Materials Project

description: Bi12SbO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Bi+2.92+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one SbO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.65 Å. Sb5+ is bonded to four equivalent O2- atoms to form SbO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Sb–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Bi+2.92+ and one Sb5+ atom to form corner-sharing OBi3Sb tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+2.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms.
DOI: 10.17188/1749366
title: Materials Data on TmCoGe by Materials Project

description: TmCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ge atoms. There are a spread of Tm–Co bond distances ranging from 2.88–3.29 Å. There are a spread of Tm–Ge bond distances ranging from 2.92–3.19 Å. Co is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.44–2.56 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Co atoms.
DOI: 10.17188/1749367
title: Materials Data on Y2InN3 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: 10.17188/1749368
title: Materials Data on TiAlO3 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: 10.17188/1749369
title: Materials Data on Mn by Materials Project

description: Mn is beta Sn structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. There are four shorter (2.27 Å) and two longer (2.50 Å) Mn–Mn bond lengths.
DOI: 10.17188/1749370
title: Materials Data on Ca2PH by Materials Project

description: Ca2PH crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2PH ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a linear geometry to one P3- and one H1- atom. The Ca–P bond length is 2.51 Å. The Ca–H bond length is 2.24 Å. P3- is bonded in a linear geometry to two equivalent Ca2+ atoms. H1- is bonded in a linear geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1749371
title: Materials Data on HfNiO3 by Materials Project

description: HfNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 pentagonal pyramids that share corners with four NiO6 octahedra, corners with two equivalent HfO6 pentagonal pyramids, edges with four NiO6 octahedra, and edges with two equivalent HfO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of Hf–O bond distances ranging from 2.03–2.25 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent HfO6 pentagonal pyramids, and edges with four equivalent HfO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with four equivalent HfO6 pentagonal pyramids, and edges with four equivalent HfO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 1.96–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Hf4+ and two Ni2+ atoms. In the second O2- site, O2- is bonded to two equivalent Hf4+ and two Ni2+ atoms to form a mixture of edge and corner-sharing OHf2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Hf4+ and two Ni2+ atoms to form a mixture of edge and corner-sharing OHf2Ni2 trigonal pyramids.
DOI: 10.17188/1749373
title: Materials Data on Li4V3P8O29 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: 10.17188/1749374
title: Materials Data on CaMg by Materials Project

description: MgCa is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.43–3.45 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1749375
title: Materials Data on Ca2P7Ir12 by Materials Project

description: Ca2Ir12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ca is bonded to twelve Ir and six equivalent P atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent PIr6 octahedra, edges with six equivalent CaP6Ir12 cuboctahedra, and faces with two equivalent CaP6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–Ir bond distances ranging from 3.08–3.41 Å. There are three shorter (3.00 Å) and three longer (3.02 Å) Ca–P bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to one Ca, three equivalent Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–2.91 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.58 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca, five Ir, and four equivalent P atoms. Both Ir–Ir bond lengths are 2.77 Å. There are a spread of Ir–P bond distances ranging from 2.31–2.62 Å. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Ir atoms to form distorted PIr6 octahedra that share corners with six equivalent CaP6Ir12 cuboctahedra. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms.
DOI: 10.17188/1749376
title: Materials Data on TbRu2 by Materials Project

description: TbRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Tb and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded to six equivalent Tb and six Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.71 Å) Ru–Ru bond lengths.
DOI: 10.17188/1749377
title: Materials Data on Tc4N3 by Materials Project

description: Tc4N3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tc4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.20 Å) Tc–N bond lengths. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Tc+2.25+ atoms to form a mixture of edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded to six equivalent Tc+2.25+ atoms to form a mixture of distorted edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1749379
title: Materials Data on HgNO3 by Materials Project

description: HgNO3 crystallizes in the cubic P4_132 space group. The structure is one-dimensional and consists of four HgNO3 ribbons oriented in the (1, 1, -1) direction. Hg1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.59 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Hg1+ and one N5+ atom.
DOI: 10.17188/1749380
title: Materials Data on Lu2Fe17 by Materials Project

description: Lu2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.26 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.18 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Lu and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the second Fe site, Fe is bonded to two equivalent Lu and ten Fe atoms to form FeLu2Fe10 cuboctahedra that share corners with fourteen FeLu2Fe10 cuboctahedra, edges with six equivalent FeLu3Fe9 cuboctahedra, and faces with ten FeLu2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Lu and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. In the fourth Fe site, Fe is bonded to three Lu and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeLu3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å.
DOI: 10.17188/1749381
title: Materials Data on CsHgCl3 by Materials Project

description: CsHgCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent HgCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.76–3.89 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.70 Å) and three longer (2.71 Å) Hg–Cl bond lengths. Cl1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1749382
title: Materials Data on HfSnAu2 by Materials Project

description: HfAu2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfAu2Sn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.59 Å. Au is bonded in a linear geometry to one Hf and one Sn atom. The Au–Sn bond length is 2.70 Å. Sn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1749383
title: Materials Data on Rb3V5O14 by Materials Project

description: Rb3V5O14 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.36 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–1.95 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.77 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one V5+ atom.
DOI: 10.17188/1749384
title: Materials Data on YbMn3 by Materials Project

description: YbMn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Mn atoms to form YbMn12 cuboctahedra that share corners with twelve equivalent YbMn12 cuboctahedra, edges with twenty-four equivalent MnYb4Mn8 cuboctahedra, faces with six equivalent YbMn12 cuboctahedra, and faces with twelve equivalent MnYb4Mn8 cuboctahedra. All Yb–Mn bond lengths are 2.87 Å. Mn is bonded to four equivalent Yb and eight equivalent Mn atoms to form distorted MnYb4Mn8 cuboctahedra that share corners with twelve equivalent MnYb4Mn8 cuboctahedra, edges with eight equivalent YbMn12 cuboctahedra, edges with sixteen equivalent MnYb4Mn8 cuboctahedra, faces with four equivalent YbMn12 cuboctahedra, and faces with fourteen equivalent MnYb4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.87 Å.
DOI: 10.17188/1749386
title: Materials Data on Mg6NbC by Materials Project

description: Mg6NbC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Nb, and one C atom. Both Mg–Mg bond lengths are 3.19 Å. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Nb bond lengths. The Mg–C bond length is 2.35 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to one Mg, two equivalent Nb, and two equivalent C atoms. The Mg–Mg bond length is 2.91 Å. Both Mg–Nb bond lengths are 2.94 Å. Both Mg–C bond lengths are 2.67 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Nb atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Nb bond lengths are 2.88 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Nb is bonded to ten Mg and two equivalent C atoms to form a mixture of distorted face and corner-sharing NbMg10C2 cuboctahedra. Both Nb–C bond lengths are 2.94 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Nb atoms.
DOI: 10.17188/1749387
title: Materials Data on TaTiSbO6 by Materials Project

description: TiTaSbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent TaO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ti–O bond distances ranging from 1.79–2.24 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six equivalent TiO6 octahedra and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Sb3+ atoms.