cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689725
title: Materials Data on LiZr2(PO4)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: 10.17188/1689726
title: Materials Data on K2AgAu by Materials Project

description: K2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two K2AuAg ribbons oriented in the (1, 0, 0) direction. K is bonded in a linear geometry to one Au and one Ag atom. The K–Au bond length is 3.06 Å. The K–Ag bond length is 3.19 Å. Au is bonded in a linear geometry to two equivalent K atoms. Ag is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1689727
title: Materials Data on NbMoO4 by Materials Project

description: NbMoO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are two shorter (1.99 Å) and four longer (2.06 Å) Nb–O bond lengths. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are four shorter (2.14 Å) and two longer (2.17 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Mo3+ atom.
DOI: 10.17188/1689728
title: Materials Data on Y2ZnAg by Materials Project

description: Y2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Y–Ag bond lengths are 3.14 Å. All Y–Zn bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1689729
title: Materials Data on H13S2N3O8 by Materials Project

description: (NH4)3H(SO4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four sulfate, hydrogen, compd. with sulfuric acid (1:1) molecules.
DOI: 10.17188/1689730
title: Materials Data on SiTc2As by Materials Project

description: Tc2SiAs crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2SiAs ribbons oriented in the (1, 0, 0) direction. Tc+0.50- is bonded in a linear geometry to one Si4+ and one As3- atom. The Tc–Si bond length is 2.29 Å. The Tc–As bond length is 2.34 Å. Si4+ is bonded in a linear geometry to two equivalent Tc+0.50- atoms. As3- is bonded in a linear geometry to two equivalent Tc+0.50- atoms.
DOI: 10.17188/1689731
title: Materials Data on SrCe3V4O16 by Materials Project

description: SrCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.61 Å) Sr–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.51 Å) Ce–O bond lengths. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.52 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ce+3.33+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ce+3.33+, and one V5+ atom.
DOI: 10.17188/1689732
title: Materials Data on Zr2NbMoC4 by Materials Project

description: Zr2NbMoC4 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.33 Å) and three longer (2.34 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All Zr–C bond lengths are 2.33 Å. Nb5+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.28 Å) Nb–C bond lengths. Mo3+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.22 Å) and three longer (2.23 Å) Mo–C bond lengths. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr4+ atoms to form CZr6 octahedra that share corners with six CZr3Nb3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb5+ atoms to form a mixture of corner and edge-sharing CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1689733
title: Materials Data on Ti3S4 by Materials Project

description: Ti3S4 is Cyanogen Chloride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is one-dimensional and consists of one hydrogen disulfide molecule; one TiS cluster; and one Ti2S ribbon oriented in the (0, 0, 1) direction. In the TiS cluster, Ti+2.67+ is bonded in a single-bond geometry to one S2- atom. The Ti–S bond length is 2.10 Å. S2- is bonded in a single-bond geometry to one Ti+2.67+ atom. In the Ti2S ribbon, there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded in a distorted single-bond geometry to one Ti+2.67+ and one S2- atom. The Ti–Ti bond length is 1.94 Å. The Ti–S bond length is 2.26 Å. In the second Ti+2.67+ site, Ti+2.67+ is bonded in a distorted linear geometry to one Ti+2.67+ and one S2- atom. The Ti–S bond length is 2.26 Å. S2- is bonded in a linear geometry to two Ti+2.67+ atoms.
DOI: 10.17188/1689734
title: Materials Data on TiCrAgS4 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: 10.17188/1689735
title: Materials Data on Er12Ga9Ge11 by Materials Project

description: Er12Ga9Ge11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ga and four equivalent Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are two shorter (2.95 Å) and two longer (3.31 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.88–3.31 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to five Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.19 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to four Ga and six Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.07–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. Both Ga–Ga bond lengths are 2.78 Å. Both Ga–Ge bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two Ga, and two equivalent Ge atoms. The Ga–Ga bond length is 2.84 Å. Both Ga–Ge bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.81 Å. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.81 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ga atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two Ga, and two equivalent Ge atoms.
DOI: 10.17188/1689736
title: Materials Data on V3OF11 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: 10.17188/1689737
title: Materials Data on BH12C3N by Materials Project

description: C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1689738
title: Materials Data on Li3V(BO3)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: 10.17188/1689739
title: Materials Data on Ce2VFeO6 by Materials Project

description: Ce2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.81 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of V–O bond distances ranging from 2.01–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OCe2VFe trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ce3+, one V3+, and one Fe3+ atom.
DOI: 10.17188/1689740
title: Materials Data on HoFeGe2O7 by Materials Project

description: HoFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.37 Å. In the third Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.40 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom.
DOI: 10.17188/1689741
title: Materials Data on Mg(CrS2)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: 10.17188/1689742
title: Materials Data on Li2TiMnO4 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: 10.17188/1689743
title: Materials Data on CaLa2Mn3O9 by Materials Project

description: CaLa2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.81 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.97 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.00 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two equivalent Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Mn+3.33+ atoms.
DOI: 10.17188/1689744
title: Materials Data on MgNi2 by Materials Project

description: MgNi2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.64 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.42 Å.
DOI: 10.17188/1689745
title: Materials Data on HoAlCu by Materials Project

description: HoCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.91 Å) Ho–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.22 Å) Ho–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Ho and six equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Al atoms. All Cu–Al bond lengths are 2.72 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ho, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1689746
title: Materials Data on BaCaO3 by Materials Project

description: BaCaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CaO6 octahedra. All Ba–O bond lengths are 3.16 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.23 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Ca atoms.
DOI: 10.17188/1689747
title: Materials Data on TiS2 by Materials Project

description: TiS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one TiS2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.