cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748501
title: Materials Data on UFe2SiC by Materials Project

description: UFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are two shorter (2.98 Å) and one longer (3.02 Å) U–Si bond lengths. All U–C bond lengths are 2.56 Å. Fe+2.50+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.34 Å. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent U3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent U3+ and two equivalent Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing CU4Fe2 octahedra. The corner-sharing octahedral tilt angles are 31°.
DOI: 10.17188/1748502
title: Materials Data on Li4Nb3V3(NiO8)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: 10.17188/1748503
title: Materials Data on LiVPO4 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: 10.17188/1748504
title: Materials Data on Sr2GdCu2RuO8 by Materials Project

description: RuSr2GdCu2O8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.90 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.23 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1748505
title: Materials Data on Pr3Ge13Ir4 by Materials Project

description: Pr3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Pr–Ir bond lengths are 3.24 Å. There are eight shorter (3.20 Å) and four longer (3.29 Å) Pr–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Pr, two equivalent Ir, and two Ge atoms. There are one shorter (2.66 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1748506
title: Materials Data on La3Mg2CrS8 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: 10.17188/1748507
title: Materials Data on ZnHg4Te5 by Materials Project

description: Hg4ZnTe5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are one shorter (2.87 Å) and three longer (2.88 Å) Hg–Te bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. There are one shorter (2.85 Å) and three longer (2.87 Å) Hg–Te bond lengths. In the third Hg2+ site, Hg2+ is bonded to four Te2- atoms to form corner-sharing HgTe4 tetrahedra. All Hg–Te bond lengths are 2.86 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with three equivalent ZnTe4 tetrahedra and corners with nine HgTe4 tetrahedra. There are three shorter (2.88 Å) and one longer (2.89 Å) Hg–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with six HgTe4 tetrahedra and corners with six equivalent ZnTe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.80 Å) Zn–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the second Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the third Te2- site, Te2- is bonded to four Hg2+ atoms to form corner-sharing TeHg4 tetrahedra. In the fourth Te2- site, Te2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing TeZn3Hg tetrahedra. In the fifth Te2- site, Te2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing TeZnHg3 tetrahedra.
DOI: 10.17188/1748508
title: Materials Data on Te7As6 by Materials Project

description: (As)2As4Te5(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four arsenic molecules, four tellurium molecules, and two As4Te5 clusters. In each As4Te5 cluster, As+2.33+ is bonded in a single-bond geometry to one Te2- atom. The As–Te bond length is 2.56 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te2- atoms. All Te–Te bond lengths are 3.01 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one As+2.33+ and two Te2- atoms. The Te–Te bond length is 2.98 Å.
DOI: 10.17188/1748509
title: Materials Data on FeP2O7 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: 10.17188/1748510
title: Materials Data on Mn4SiO7 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: 10.17188/1748511
title: Materials Data on Sr2Y2Sn2O7 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: 10.17188/1748512
title: Materials Data on RbBi3Se5 by Materials Project

description: RbBi3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.89 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.92–3.01 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.29 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.80–3.19 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with three equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with four equivalent SeBi6 octahedra, edges with three equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with three equivalent SeRbBi4 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1748513
title: Materials Data on Sm6Fe13Sn by Materials Project

description: Sm6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.25 Å. The Sm–Sn bond length is 3.35 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Sm–Fe bond distances ranging from 2.92–3.30 Å. Both Sm–Sn bond lengths are 3.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Sm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.76 Å. In the second Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of distorted corner and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.55–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeSm2Fe10 cuboctahedra and faces with twelve FeSm5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of corner and face-sharing FeSm2Fe10 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.56 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Sm atoms.
DOI: 10.17188/1748514
title: Materials Data on TaCr3(AgS4)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: 10.17188/1748515
title: Materials Data on Dy5B3O13 by Materials Project

description: Dy5B3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.34 Å) and three longer (2.64 Å) Dy–O bond lengths. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.52 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Dy and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to three Dy and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Dy and one B atom.
DOI: 10.17188/1748518
title: Materials Data on CaMg6B by Materials Project

description: CaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six Mg and two equivalent B atoms. There are four shorter (3.15 Å) and two longer (3.16 Å) Ca–Mg bond lengths. Both Ca–B bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.32 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.47 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, two Mg, and two equivalent B atoms. There are one shorter (3.20 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.68 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and eight Mg atoms. Both Mg–Mg bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ca and six Mg atoms.
DOI: 10.17188/1748519
title: Materials Data on CaPbAu2 by Materials Project

description: CaAu2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAu2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.72 Å. Au is bonded in a linear geometry to one Ca and one Pb atom. The Au–Pb bond length is 2.82 Å. Pb is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1748520
title: Materials Data on ErFeGe2 by Materials Project

description: ErFeGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four equivalent Fe and ten Ge atoms. All Er–Fe bond lengths are 3.18 Å. There are a spread of Er–Ge bond distances ranging from 3.11–3.29 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.26–2.38 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Fe atoms.
DOI: 10.17188/1748522
title: Materials Data on LiFeSiO4 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: 10.17188/1748523
title: Materials Data on Er3Pb by Materials Project

description: Er3Pb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a distorted see-saw-like geometry to four equivalent Pb atoms. All Er–Pb bond lengths are 3.42 Å. Pb is bonded to twelve equivalent Er atoms to form a mixture of face and corner-sharing PbEr12 cuboctahedra.
DOI: 10.17188/1748524
title: Materials Data on Ag6Au2Se3S by Materials Project

description: Au2Ag6Se3S crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 8-coordinate geometry to six Ag1+, one Se2-, and one S2- atom. There are a spread of Au–Ag bond distances ranging from 3.04–3.14 Å. The Au–Se bond length is 2.51 Å. The Au–S bond length is 2.37 Å. In the second Au1+ site, Au1+ is bonded in a 8-coordinate geometry to six Ag1+ and two Se2- atoms. There are a spread of Au–Ag bond distances ranging from 3.07–3.13 Å. There are one shorter (2.50 Å) and one longer (2.51 Å) Au–Se bond lengths. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Au1+, two equivalent Se2-, and two equivalent S2- atoms. Both Ag–Se bond lengths are 2.77 Å. Both Ag–S bond lengths are 2.89 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four Se2- atoms. There are two shorter (2.76 Å) and two longer (2.90 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four Se2- atoms. There are two shorter (2.77 Å) and two longer (2.90 Å) Ag–Se bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent Au1+, two equivalent Se2-, and two equivalent S2- atoms. Both Ag–Se bond lengths are 2.93 Å. Both Ag–S bond lengths are 2.73 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Au1+, three Se2-, and one S2- atom. There are a spread of Ag–Se bond distances ranging from 2.75–2.93 Å. The Ag–S bond length is 2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Au1+, three Se2-, and one S2- atom. There are a spread of Ag–Se bond distances ranging from 2.77–2.94 Å. The Ag–S bond length is 2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two Au1+, three Se2-, and one S2- atom. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–Se bond lengths. The Ag–S bond length is 2.85 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Au1+, three Se2-, and one S2- atom. There are a spread of Ag–Se bond distances ranging from 2.78–2.93 Å. The Ag–S bond length is 2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms. S2- is bonded in a 7-coordinate geometry to one Au1+ and six Ag1+ atoms.
DOI: 10.17188/1748526
title: Materials Data on Li4Ti2V3Ni3O16 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: 10.17188/1748528
title: Materials Data on Nd4(WO5)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: 10.17188/1748530
title: Materials Data on Zn5Cl2O9 by Materials Project

description: (Zn5(O4Cl)2)2O2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three water molecules and three Zn5(O4Cl)2 sheets oriented in the (0, 0, 1) direction. In each Zn5(O4Cl)2 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnClO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.06 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to three equivalent O and one Cl atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 1.96 Å. The Zn–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zn atoms. Cl is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1748532
title: Materials Data on Y3AlO6 by Materials Project

description: Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 2.00 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Y3+ and one Al3+ atom.