cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748406
title: Materials Data on Y3(Al3Os)4 by Materials Project

description: Y3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Y–Os bond lengths are 3.38 Å. There are a spread of Y–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.69 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Y and two equivalent Os atoms.
DOI: 10.17188/1748407
title: Materials Data on K4Ca(WO4)3 by Materials Project

description: K4Ca(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent WO6 octahedra. There are six shorter (2.90 Å) and six longer (2.91 Å) K–O bond lengths. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.25 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.05 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W6+ atoms to form a mixture of distorted face and corner-sharing OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1748408
title: Materials Data on KMgN 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: 10.17188/1748409
title: Materials Data on LiV2F5 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: 10.17188/1748410
title: Materials Data on SrNd2Mn3O9 by Materials Project

description: SrNd2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.12 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.71 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.80 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 17–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 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 23–27°. There are four shorter (1.99 Å) and two longer (2.01 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Nd3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and two equivalent Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Nd3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1748411
title: Materials Data on Na2CuBiCl6 by Materials Project

description: (Na)2CuBiCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one CuBiCl6 framework. In the CuBiCl6 framework, Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent BiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.48 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to one Cu1+ and one Bi3+ atom.
DOI: 10.17188/1748412
title: Materials Data on Li9Cr3P8O29 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: 10.17188/1748413
title: Materials Data on RbOsN2 by Materials Project

description: RbOsN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.18–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.08–3.45 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.89 Å) Os–N bond length. In the second Os5+ site, Os5+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.85–1.91 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Os5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two Os5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Os5+ atoms.
DOI: 10.17188/1748414
title: Materials Data on LiCa9Mn(PO4)7 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: 10.17188/1748415
title: Materials Data on Li4CoNi3O8 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: 10.17188/1748416
title: Materials Data on Li2VCo3O8 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: 10.17188/1748418
title: Materials Data on Ta2CrNO5 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: 10.17188/1748419
title: Materials Data on SrTiFe(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: 10.17188/1748421
title: Materials Data on Li4Ni3BiO8 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: 10.17188/1748422
title: Materials Data on Cs(MoSe)3 by Materials Project

description: Cs(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.81–3.92 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms.
DOI: 10.17188/1748423
title: Materials Data on Sr3Fe2(ClO2)2 by Materials Project

description: Sr3Fe2(O2Cl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.65 Å. There are four shorter (3.13 Å) and one longer (3.25 Å) Sr–Cl bond lengths. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Fe–O bond lengths are 2.04 Å. The Fe–Cl bond length is 2.94 Å. O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Fe2+ atom.
DOI: 10.17188/1748424
title: Materials Data on KLiTb2(MoO4)4 by Materials Project

description: KLiTb2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.18 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.61 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1748425
title: Materials Data on Ca2ZnIn by Materials Project

description: Ca2ZnIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2ZnIn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Zn and one In atom. The Ca–Zn bond length is 3.19 Å. The Ca–In bond length is 3.03 Å. Zn is bonded in a linear geometry to two equivalent Ca atoms. In is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1748426
title: Materials Data on LiCo(PO3)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: 10.17188/1748427
title: Materials Data on Yb3Si11Pt23 by Materials Project

description: Yb3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to eight equivalent Pt+1.83- atoms to form distorted corner-sharing YbPt8 cuboctahedra. All Yb–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.83- sites. In the first Pt+1.83- site, Pt+1.83- is bonded in a distorted square co-planar geometry to four equivalent Si+3.27+ atoms. All Pt–Si bond lengths are 2.59 Å. In the second Pt+1.83- site, Pt+1.83- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Si+3.27+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.47 Å. In the third Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.83- site, Pt+1.83- is bonded to four Si+3.27+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.52 Å. There are three inequivalent Si+3.27+ sites. In the first Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms. In the second Si+3.27+ site, Si+3.27+ is bonded in a body-centered cubic geometry to eight Pt+1.83- atoms. In the third Si+3.27+ site, Si+3.27+ is bonded in a 7-coordinate geometry to seven Pt+1.83- atoms.
DOI: 10.17188/1748428
title: Materials Data on CuBr2 by Materials Project

description: CuBr2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuBr2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.41 Å. Br1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1748429
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Zn atoms to form distorted MgMg7Zn5 cuboctahedra that share corners with nine equivalent MgMg7Zn5 cuboctahedra, corners with nine equivalent ZnMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10Zn2 cuboctahedra, edges with fourteen equivalent MgMg7Zn5 cuboctahedra, faces with seven equivalent ZnMg10Zn2 cuboctahedra, and faces with thirteen equivalent MgMg7Zn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.10 Å. There are a spread of Mg–Zn bond distances ranging from 2.85–3.22 Å. Zn is bonded to ten equivalent Mg and two equivalent Zn atoms to form distorted ZnMg10Zn2 cuboctahedra that share corners with eighteen equivalent MgMg7Zn5 cuboctahedra, edges with eight equivalent MgMg7Zn5 cuboctahedra, edges with ten equivalent ZnMg10Zn2 cuboctahedra, faces with six equivalent ZnMg10Zn2 cuboctahedra, and faces with fourteen equivalent MgMg7Zn5 cuboctahedra. Both Zn–Zn bond lengths are 2.98 Å.
DOI: 10.17188/1748430
title: Materials Data on Er6Al43W4 by Materials Project

description: Er6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one W, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–W bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Er and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.87 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and two equivalent Al atoms.
DOI: 10.17188/1748431
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.47–2.89 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.39–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.88 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two Mg and two equivalent Si atoms. There are one shorter (2.26 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.27 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. The Si–Si bond length is 2.17 Å.
DOI: 10.17188/1748432
title: Materials Data on NaFeO2 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: 10.17188/1748434
title: Materials Data on Ac2MgTl by Materials Project

description: MgAc2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. All Mg–Ac bond lengths are 3.58 Å. Ac is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Ac–Tl bond lengths are 3.58 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1748435
title: Materials Data on CaBi2O5 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: 10.17188/1748437
title: Materials Data on TiSiO4 by Materials Project

description: TiSiO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.00 Å) and four longer (2.24 Å) Ti–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Si4+ atom.
DOI: 10.17188/1748438
title: Materials Data on Re(C2N3)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: 10.17188/1748439
title: Materials Data on MgInWS4 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