cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653287
title: Materials Data on Er11(In3Si2)2 by Materials Project

description: Er11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.34 Å) and two longer (3.40 Å) Er–In bond lengths. There are a spread of Er–Si bond distances ranging from 3.04–3.15 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.06 Å) and two longer (3.32 Å) Er–In bond lengths. All Er–Si bond lengths are 2.95 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.27 Å) and two longer (3.43 Å) Er–In bond lengths. There are two shorter (2.80 Å) and two longer (3.28 Å) Er–Si bond lengths. In the fourth Er site, Er is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.31 Å) and four longer (3.44 Å) Er–In bond lengths. The Er–Si bond length is 3.44 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Er and two In atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Er and four In atoms. Both In–In bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1653288
title: Materials Data on CrGa(BiO3)2 by Materials Project

description: CrGa(BiO3)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (2.01 Å) and three longer (2.06 Å) Cr–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.97 Å) and three longer (2.08 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.47 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.46 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+, one Ga3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Cr3+, one Ga3+, and two Bi3+ atoms.
DOI: 10.17188/1653289
title: Materials Data on Zn5(GeN3)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: 10.17188/1653290
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 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.98 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.86 Å. In the third 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 2.72–3.02 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.07 Å. In the seventh 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 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.93 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.84 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg and two Si atoms. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 5-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1653291
title: Materials Data on Na3(CO4)2 by Materials Project

description: Na3(CO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.85 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one O atom to form a mixture of distorted corner and edge-sharing ONa3O trigonal pyramids. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Na, one C, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom.
DOI: 10.17188/1653292
title: Materials Data on K3TlI6 by Materials Project

description: (K)2KTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KTlI6 framework. In the KTlI6 framework, K1+ is bonded to six equivalent I1- atoms to form KI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.35 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent KI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.01 Å. I1- is bonded in a linear geometry to one K1+ and one Tl3+ atom.
DOI: 10.17188/1653293
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1653295
title: Materials Data on MgSc by Materials Project

description: MgSc is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form distorted MgMg4Sc8 cuboctahedra that share corners with eight equivalent ScMg8Sc4 cuboctahedra, corners with ten equivalent MgMg4Sc8 cuboctahedra, edges with six equivalent MgMg4Sc8 cuboctahedra, edges with twelve equivalent ScMg8Sc4 cuboctahedra, faces with eight equivalent ScMg8Sc4 cuboctahedra, and faces with twelve equivalent MgMg4Sc8 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.36 Å) Mg–Mg bond lengths. There are six shorter (3.15 Å) and two longer (3.17 Å) Mg–Sc bond lengths. Sc is bonded to eight equivalent Mg and four equivalent Sc atoms to form distorted ScMg8Sc4 cuboctahedra that share corners with eight equivalent MgMg4Sc8 cuboctahedra, corners with ten equivalent ScMg8Sc4 cuboctahedra, edges with six equivalent ScMg8Sc4 cuboctahedra, edges with twelve equivalent MgMg4Sc8 cuboctahedra, faces with eight equivalent MgMg4Sc8 cuboctahedra, and faces with twelve equivalent ScMg8Sc4 cuboctahedra. There are two shorter (3.34 Å) and two longer (3.36 Å) Sc–Sc bond lengths.
DOI: 10.17188/1653296
title: Materials Data on Li3CrPCO7 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: 10.17188/1653297
title: Materials Data on Ba2YUO6 by Materials Project

description: Ba2YUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent YO6 octahedra. All Ba–O bond lengths are 3.12 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.26 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one Y3+ atom.
DOI: 10.17188/1653298
title: Materials Data on Ba3InSe4Cl by Materials Project

description: Ba3InSe4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six equivalent Se2- and two equivalent Cl1- atoms. There are two shorter (3.15 Å) and four longer (3.51 Å) Ba–Se bond lengths. Both Ba–Cl bond lengths are 3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight equivalent Se2- and two equivalent Cl1- atoms. All Ba–Se bond lengths are 3.67 Å. Both Ba–Cl bond lengths are 3.84 Å. In3+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All In–Se bond lengths are 2.58 Å. Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. Cl1- is bonded in a distorted square co-planar geometry to six Ba2+ atoms.
DOI: 10.17188/1653299
title: Materials Data on LiMnP2O7 by Materials Project

description: LiMnP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom.
DOI: 10.17188/1653300
title: Materials Data on Rb2NaEuCl6 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: 10.17188/1653301
title: Materials Data on TlAgPSe3 by Materials Project

description: AgTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Se2- atoms. The Ag–Tl bond length is 3.43 Å. There are a spread of Ag–Se bond distances ranging from 2.64–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–2.79 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Ag1+ and nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.15–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.94 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ag1+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, three equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom.
DOI: 10.17188/1653303
title: Materials Data on VBiPbO5 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: 10.17188/1653305
title: Materials Data on K3Na8FeH12S6(NO18)2 by Materials Project

description: K3Na8FeH12S6(NO18)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K3Na8FeH12S6(NO18)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.05 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.35 Å) and three longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.03 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom.
DOI: 10.17188/1653306
title: Materials Data on LiVCoO4 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: 10.17188/1653307
title: Materials Data on La5Tl3 by Materials Project

description: La5Tl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of La–Tl bond distances ranging from 3.35–3.68 Å. In the second La site, La is bonded in a 6-coordinate geometry to two equivalent La and four equivalent Tl atoms. Both La–La bond lengths are 3.20 Å. All La–Tl bond lengths are 3.38 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to ten La atoms. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight equivalent La and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.20 Å.
DOI: 10.17188/1653308
title: Materials Data on Li4MnV3O12 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: 10.17188/1653309
title: Materials Data on FeH12C2(N5O3)2 by Materials Project

description: FeC2H8(N5O2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one FeC2H8(N5O2)2 ribbon oriented in the (-1, 0, 1) direction. In the FeC2H8(N5O2)2 ribbon, Fe2+ is bonded in an octahedral geometry to two equivalent N1- and four O2- atoms. Both Fe–N bond lengths are 2.25 Å. All Fe–O bond lengths are 2.13 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.35–1.38 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a 2-coordinate geometry to two N1- atoms. Both N–N bond lengths are 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one Fe2+, one C4+, and one N1- atom. The N–N bond length is 1.33 Å. In the fourth N1- site, N1- is bonded in a distorted water-like geometry to two N1- atoms. In the fifth 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 1.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.