cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680410
title: Materials Data on YbMg3 by Materials Project

description: Mg3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Yb atoms to form MgYb4Mg8 cuboctahedra that share corners with four equivalent MgYb4Mg8 cuboctahedra, corners with eight equivalent YbMg12 cuboctahedra, edges with eight equivalent MgYb4Mg8 cuboctahedra, faces with four equivalent MgYb4Mg8 cuboctahedra, and faces with six equivalent YbMg12 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Yb bond lengths are 3.58 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Yb atoms. All Mg–Yb bond lengths are 3.24 Å. Yb is bonded to twelve Mg atoms to form distorted YbMg12 cuboctahedra that share corners with four equivalent YbMg12 cuboctahedra, corners with eight equivalent MgYb4Mg8 cuboctahedra, edges with eight equivalent YbMg12 cuboctahedra, faces with four equivalent YbMg12 cuboctahedra, and faces with six equivalent MgYb4Mg8 cuboctahedra.
DOI: 10.17188/1680411
title: Materials Data on NdGd3 by Materials Project

description: Gd3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Nd atoms to form GdNd4Gd8 cuboctahedra that share corners with twelve equivalent GdNd4Gd8 cuboctahedra, edges with eight equivalent NdGd12 cuboctahedra, edges with sixteen equivalent GdNd4Gd8 cuboctahedra, faces with four equivalent NdGd12 cuboctahedra, and faces with fourteen equivalent GdNd4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.62 Å. All Gd–Nd bond lengths are 3.62 Å. Nd is bonded to twelve equivalent Gd atoms to form NdGd12 cuboctahedra that share corners with twelve equivalent NdGd12 cuboctahedra, edges with twenty-four equivalent GdNd4Gd8 cuboctahedra, faces with six equivalent NdGd12 cuboctahedra, and faces with twelve equivalent GdNd4Gd8 cuboctahedra.
DOI: 10.17188/1680412
title: Materials Data on TeO3 by Materials Project

description: TeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. In the second Te6+ site, Te6+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1680415
title: Materials Data on K3NaP2O11 by Materials Project

description: K3NaP2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to five O atoms to form distorted KO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with two equivalent NaO5 square pyramids, corners with two PO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of K–O bond distances ranging from 2.70–2.96 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent KO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.27–2.58 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with two equivalent NaO5 square pyramids, and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to three K atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Na, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a T-shaped geometry to two equivalent K and one Na atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one P atom.
DOI: 10.17188/1680416
title: Materials Data on MnSO6 by Materials Project

description: MnO3SO3 is Ammonia-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four dihydroxy(oxo)manganese molecules and four sulfur trioxide molecules.
DOI: 10.17188/1680417
title: Materials Data on Si4Ni9B2 by Materials Project

description: Ni9B2Si4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded in a 6-coordinate geometry to two equivalent B and four equivalent Si4- atoms. Both Ni–B bond lengths are 2.17 Å. There are a spread of Ni–Si bond distances ranging from 2.32–2.59 Å. In the second Ni+1.78+ site, Ni+1.78+ is bonded in a tetrahedral geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.25 Å. B is bonded in a 10-coordinate geometry to eight equivalent Ni+1.78+ and two equivalent B atoms. Both B–B bond lengths are 2.08 Å. Si4- is bonded in a 9-coordinate geometry to nine Ni+1.78+ atoms.
DOI: 10.17188/1680418
title: Materials Data on Sr16Fe16O45 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: 10.17188/1680419
title: Materials Data on TiNbHO5 by Materials Project

description: HTiNbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.77–2.23 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.42 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1680421
title: Materials Data on FeO2 by Materials Project

description: FeO2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one FeO2 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 1.98 Å. O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms.
DOI: 10.17188/1680422
title: Materials Data on MnAsRu by Materials Project

description: MnRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Ru and four As atoms. All Mn–Ru bond lengths are 2.88 Å. There are two shorter (2.35 Å) and two longer (2.46 Å) Mn–As bond lengths. Ru is bonded in a 11-coordinate geometry to six equivalent Mn and five As atoms. There are one shorter (2.46 Å) and four longer (2.68 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a distorted trigonal planar geometry to three equivalent Mn and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Ru atoms.
DOI: 10.17188/1680423
title: Materials Data on Nd2VFeO6 by Materials Project

description: Nd2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.79 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 30–31°. There are four shorter (2.05 Å) and two longer (2.07 Å) V–O bond lengths. 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 30–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one V3+, and one Fe3+ atom to form distorted corner-sharing ONd2VFe tetrahedra.
DOI: 10.17188/1680424
title: Materials Data on K2InAsF6 by Materials Project

description: K2InAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent InF6 octahedra, and faces with four equivalent AsF6 octahedra. All K–F bond lengths are 3.29 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.57 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.07 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one In1+, and one As3+ atom.
DOI: 10.17188/1680425
title: Materials Data on Mg16BeAl12 by Materials Project

description: Mg16BeAl12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Be, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.34 Å. The Mg–Be bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.11 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.00 Å) and four longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.12 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.03 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.16 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, one Be, and twelve Al atoms. The Mg–Be bond length is 2.63 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.23 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.14 Å. Be is bonded in a distorted single-bond geometry to four Mg and six equivalent Al atoms. All Be–Al bond lengths are 2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Be, and three Al atoms. There are one shorter (2.63 Å) and one longer (2.65 Å) Al–Al bond lengths.
DOI: 10.17188/1680426
title: Materials Data on Mg(Fe5O8)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: 10.17188/1680427
title: Materials Data on TiCu2NiO4 by Materials Project

description: TiNiCu2O4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are two shorter (2.07 Å) and four longer (2.09 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Cu–O bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.34 Å) and four longer (2.35 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Ni2+, and three Cu1+ atoms to form a mixture of edge and corner-sharing OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Ni2+, and three Cu1+ atoms to form OTi2Cu3Ni octahedra that share corners with six equivalent OTi2Cu3Ni octahedra and edges with twelve OTiCu3Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680428
title: Materials Data on BeNi3 by Materials Project

description: BeNi3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Ni atoms to form BeNi12 cuboctahedra that share corners with four equivalent BeNi12 cuboctahedra, corners with eight equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen equivalent NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are eight shorter (2.41 Å) and four longer (2.45 Å) Be–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Be and eight Ni atoms to form distorted NiBe4Ni8 cuboctahedra that share corners with twelve equivalent NiBe4Ni8 cuboctahedra, edges with eight equivalent BeNi12 cuboctahedra, edges with sixteen NiBe4Ni8 cuboctahedra, faces with four equivalent BeNi12 cuboctahedra, and faces with fourteen NiBe4Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Be and eight equivalent Ni atoms to form NiBe4Ni8 cuboctahedra that share corners with four equivalent NiBe4Ni8 cuboctahedra, corners with eight equivalent BeNi12 cuboctahedra, edges with twenty-four NiBe4Ni8 cuboctahedra, faces with six equivalent BeNi12 cuboctahedra, and faces with twelve NiBe4Ni8 cuboctahedra.
DOI: 10.17188/1680429
title: Materials Data on CrIn3 by Materials Project

description: CrIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent In atoms to form CrIn12 cuboctahedra that share corners with six equivalent CrIn12 cuboctahedra, corners with twelve equivalent InCr4In8 cuboctahedra, edges with eighteen equivalent InCr4In8 cuboctahedra, faces with eight equivalent CrIn12 cuboctahedra, and faces with twelve equivalent InCr4In8 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.20 Å) Cr–In bond lengths. In is bonded to four equivalent Cr and eight equivalent In atoms to form InCr4In8 cuboctahedra that share corners with four equivalent CrIn12 cuboctahedra, corners with fourteen equivalent InCr4In8 cuboctahedra, edges with six equivalent CrIn12 cuboctahedra, edges with twelve equivalent InCr4In8 cuboctahedra, faces with four equivalent CrIn12 cuboctahedra, and faces with sixteen equivalent InCr4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.24 Å.
DOI: 10.17188/1680430
title: Materials Data on BPdO3 by Materials Project

description: PdBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent O atoms to form PdO12 cuboctahedra that share corners with twelve equivalent PdO12 cuboctahedra, faces with six equivalent PdO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pd–O bond lengths are 2.42 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.71 Å. O is bonded in a distorted linear geometry to four equivalent Pd and two equivalent B atoms.
DOI: 10.17188/1680431
title: Materials Data on LiMnAlO3 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: 10.17188/1680432
title: Materials Data on Li2V(OF)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: 10.17188/1680433
title: Materials Data on Mn4Cu3BiO12 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: 10.17188/1680434
title: Materials Data on Rb2TaHgF6 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: 10.17188/1680435
title: Materials Data on Mn4Be3Si3TeO12 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: 10.17188/1680436
title: Materials Data on TaFeB by Materials Project

description: TaFeB crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Fe and five B atoms. There are two shorter (2.63 Å) and four longer (2.67 Å) Ta–Fe bond lengths. There are four shorter (2.41 Å) and one longer (2.46 Å) Ta–B bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Ta, two equivalent Fe, and four B atoms. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.15 Å) and two longer (2.32 Å) Fe–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Fe atoms. In the second B site, B is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent Fe atoms.