cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723104
title: Materials Data on BaMoSeO6 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: 10.17188/1723105
title: Materials Data on NaCSCl3O4 by Materials Project

description: NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.
DOI: 10.17188/1723106
title: Materials Data on Sc2CdHg by Materials Project

description: Sc2HgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2HgCd ribbons oriented in the (0, 1, 0) direction. Sc is bonded in a linear geometry to one Hg and one Cd atom. The Sc–Hg bond length is 2.87 Å. The Sc–Cd bond length is 3.02 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms. Cd is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1723107
title: Materials Data on Li5MnO3F 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: 10.17188/1723108
title: Materials Data on UCd by Materials Project

description: UCd crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Cd atoms. All U–U bond lengths are 2.93 Å. All U–Cd bond lengths are 3.39 Å. Cd is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.93 Å.
DOI: 10.17188/1723109
title: Materials Data on TiFe(BiO3)2 by Materials Project

description: Bi2FeTiO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.62–2.64 Å. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.54–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to one O2- atom. The Bi–O bond length is 1.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and three O2- atoms. There are a spread of O–O bond distances ranging from 1.95–2.17 Å. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Fe2+, and one O2- atom.
DOI: 10.17188/1723110
title: Materials Data on CaFeClO2 by Materials Project

description: CaFeO2Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CaClO4 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.42 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. There are one shorter (2.25 Å) and two longer (2.61 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.71–3.06 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two O2- and three equivalent Cl1- atoms to form distorted corner-sharing FeCl3O2 trigonal bipyramids. There is one shorter (1.80 Å) and one longer (1.90 Å) Fe–O bond length. All Fe–Cl bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and one Fe3+ atom to form distorted corner-sharing OCa3Fe tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ca2+ atoms.
DOI: 10.17188/1723111
title: Materials Data on LiCrPO4 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: 10.17188/1723112
title: Materials Data on Eu2S3 by Materials Project

description: Eu2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven S2- atoms to form distorted edge-sharing EuS7 pentagonal bipyramids. There are a spread of Eu–S bond distances ranging from 2.81–2.98 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.83–3.09 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Eu3+ atoms to form a mixture of distorted edge and corner-sharing SEu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Eu3+ atoms to form a mixture of distorted edge and corner-sharing SEu5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Eu3+ atoms.
DOI: 10.17188/1723113
title: Materials Data on SrGdFeCoO6 by Materials Project

description: SrGdFeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. All Sr–O bond lengths are 2.71 Å. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. All Gd–O bond lengths are 2.71 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.96 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Gd3+, one Fe3+, and one Co4+ atom.
DOI: 10.17188/1723114
title: Materials Data on YbAgBi by Materials Project

description: YbAgBi crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Bi atoms. There are three shorter (3.15 Å) and three longer (3.77 Å) Yb–Ag bond lengths. There are three shorter (3.29 Å) and three longer (3.58 Å) Yb–Bi bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Bi atoms. There are three shorter (2.93 Å) and one longer (3.11 Å) Ag–Bi bond lengths. Bi is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ag atoms.
DOI: 10.17188/1723115
title: Materials Data on LiMnF4 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: 10.17188/1723116
title: Materials Data on AlCo3(SiO4)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: 10.17188/1723117
title: Materials Data on Si2Mo4P6O25 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: 10.17188/1723118
title: Materials Data on CuP4Se3Cl by Materials Project

description: CuClP4Se3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tetraphosphorous triselenide molecules and two CuCl ribbons oriented in the (1, 0, 0) direction. In each CuCl ribbon, Cu1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu1+ atoms.
DOI: 10.17188/1723119
title: Materials Data on K2SrCl4 by Materials Project

description: K2SrCl4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.71 Å. Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are two shorter (2.95 Å) and six longer (3.16 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Sr2+ atom to form a mixture of edge and corner-sharing ClK4Sr trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four equivalent K1+ and three equivalent Sr2+ atoms.
DOI: 10.17188/1723120
title: Materials Data on CeThB12 by Materials Project

description: ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to twenty-four B atoms. All Th–B bond lengths are 3.02 Å. Ce is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ce–B bond lengths are 3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There is one shorter (1.63 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. The B–B bond length is 1.63 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ce and five B atoms. The B–B bond length is 1.63 Å.
DOI: 10.17188/1723121
title: Materials Data on Yb6Mn23 by Materials Project

description: Yb6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Yb–Mn bond distances ranging from 2.97–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Yb and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.55 Å. In the third Mn site, Mn is bonded to four equivalent Yb and eight Mn atoms to form a mixture of corner and face-sharing MnYb4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.70 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Yb and ten Mn atoms. All Mn–Mn bond lengths are 2.94 Å.
DOI: 10.17188/1723123
title: Materials Data on BaSrMg2 by Materials Project

description: BaSrMg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrMg2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Mg atoms. Both Ba–Mg bond lengths are 3.88 Å. Sr is bonded in a linear geometry to two equivalent Mg atoms. Both Sr–Mg bond lengths are 3.88 Å. Mg is bonded in a linear geometry to one Ba and one Sr atom.
DOI: 10.17188/1723124
title: Materials Data on Hf4CoP by Materials Project

description: Hf4CoP is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent P atoms. Both Hf–Co bond lengths are 2.68 Å. Both Hf–P bond lengths are 2.77 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. P is bonded in a 10-coordinate geometry to eight equivalent Hf atoms.
DOI: 10.17188/1723125
title: Materials Data on MoO2 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: 10.17188/1723126
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.88 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.27 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.01 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.06 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.66 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.60 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 3-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1723127
title: Materials Data on Sr3V4CdO14 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: 10.17188/1723129
title: Materials Data on BeTe by Materials Project

description: BeTe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Te2- atoms to form corner-sharing BeTe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.46 Å) Be–Te bond lengths. Te2- is bonded to four equivalent Be2+ atoms to form corner-sharing TeBe4 tetrahedra.
DOI: 10.17188/1723130
title: Materials Data on Nb6Sn5 by Materials Project

description: Nb6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to four equivalent Nb and seven Sn atoms. All Nb–Nb bond lengths are 3.18 Å. There are a spread of Nb–Sn bond distances ranging from 2.96–3.02 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are a spread of Nb–Nb bond distances ranging from 2.74–3.20 Å. There are four shorter (2.92 Å) and two longer (3.17 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 12-coordinate geometry to six Nb and six Sn atoms. There are two shorter (2.85 Å) and two longer (3.17 Å) Nb–Nb bond lengths. There are a spread of Nb–Sn bond distances ranging from 2.83–3.06 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to four Nb and six Sn atoms. There are a spread of Nb–Sn bond distances ranging from 2.90–2.97 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Nb atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Nb atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to six Nb and two equivalent Sn atoms. There are one shorter (2.78 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Nb atoms.
DOI: 10.17188/1723131
title: Materials Data on H4C(N2O)2 by Materials Project

description: CH4(N2O)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen 2-nitroguanidine molecules. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.34 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. 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 single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1723132
title: Materials Data on Nb15MoO40F 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: 10.17188/1723133
title: Materials Data on La2Ge4IrPd3 by Materials Project

description: La2IrPd3Ge4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.39 Å) La–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.40 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Ir, four equivalent Pd, and eight Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Pd bond lengths are 3.37 Å. There are four shorter (3.30 Å) and four longer (3.37 Å) La–Ge bond lengths. Ir is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, one Ir, and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Ir, and two equivalent Pd atoms.