cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743650
title: Materials Data on Sc2IrOs by Materials Project

description: Sc2OsIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ir atoms. All Sc–Os bond lengths are 2.79 Å. All Sc–Ir bond lengths are 2.79 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1743651
title: Materials Data on Sr4MgTiFe2(AsO3)2 by Materials Project

description: (Fe2As2)(Sr4MgTiO6) crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.46 Å. All Sr–O bond lengths are 2.49 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.22 Å. All Sr–O bond lengths are 2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.24–3.01 Å. Mg2+ is bonded to five O2- atoms to form corner-sharing MgO5 square pyramids. There are four shorter (2.04 Å) and one longer (2.09 Å) Mg–O bond lengths. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is one shorter (1.80 Å) and four longer (2.03 Å) Ti–O bond length. Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.63 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Mg2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mg2 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to five Sr2+ and one Mg2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one Ti4+ atom.
DOI: 10.17188/1743652
title: Materials Data on Zr9FeMo4 by Materials Project

description: Zr9Mo4Fe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.13 Å. The Zr–Fe bond length is 2.59 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four Mo and one Fe atom. There are a spread of Zr–Mo bond distances ranging from 2.94–3.12 Å. The Zr–Fe bond length is 2.59 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.70 Å) and two longer (2.93 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.70 Å. In the third Mo site, Mo is bonded to six Zr and six Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Fe is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1743653
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Mg–Sb bond distances ranging from 3.08–3.24 Å. Sb is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1743654
title: Materials Data on K2Mo(SO)2 by Materials Project

description: K2Mo(SO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to five equivalent S2- and three equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.66 Å. There are a spread of K–O bond distances ranging from 2.82–2.95 Å. Mo6+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent O2- atoms. Both Mo–S bond lengths are 2.24 Å. Both Mo–O bond lengths are 1.79 Å. S2- is bonded in a 1-coordinate geometry to five equivalent K1+ and one Mo6+ atom. O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1743655
title: Materials Data on Pb(ClO)2 by Materials Project

description: Pb(OCl)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Pb(OCl)2 ribbons oriented in the (1, 0, 0) direction. Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Pb–O bond lengths. O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pb and one Cl atom. The O–Cl bond length is 1.70 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1743657
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1743658
title: Materials Data on InMo12PbS16 by Materials Project

description: Mo12InPbS16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo+2.42+ sites. In the first Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.42+ site, Mo+2.42+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.80 Å) and six longer (3.15 Å) In–S bond lengths. Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.81 Å) and six longer (3.15 Å) Pb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.42+ and one In1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one In1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.42+ and one Pb2+ atom.
DOI: 10.17188/1743659
title: Materials Data on Li2CoSnO4 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: 10.17188/1743660
title: Materials Data on CsBaPS4 by Materials Project

description: CsBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.17 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, three equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1743662
title: Materials Data on LiFeP2O7 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: 10.17188/1743663
title: Materials Data on Ba7In2(Se3F4)2 by Materials Project

description: Ba7F8(InSe3)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Ba7F8 ribbons oriented in the (0, 1, 0) direction and four InSe3 ribbons oriented in the (0, 1, 0) direction. In each Ba7F8 ribbon, there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.72 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.60 Å) and one longer (2.67 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.58 Å) and one longer (2.63 Å) Ba–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In each InSe3 ribbon, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.71 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+ atom.
DOI: 10.17188/1743664
title: Materials Data on K5Li2EuF10 by Materials Project

description: K5Li2EuF10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.04 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.10 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with four LiF4 tetrahedra and an edgeedge with one LiF4 tetrahedra. There are a spread of K–F bond distances ranging from 2.59–2.76 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one KF6 pentagonal pyramid and an edgeedge with one KF6 pentagonal pyramid. There is one shorter (1.85 Å) and three longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent KF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–1.87 Å. Eu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.32–2.48 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+, one Li1+, and one Eu3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Li1+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+, one Li1+, and one Eu3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four K1+, one Li1+, and one Eu3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to five K1+ and one Li1+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+, one Li1+, and one Eu3+ atom. In the eighth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Eu3+ atom.
DOI: 10.17188/1743665
title: Materials Data on Na3V5O10 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: 10.17188/1743666
title: Materials Data on Na2NiO3 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: 10.17188/1743667
title: Materials Data on Sr5V3O13 by Materials Project

description: Sr5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.00 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.08 Å. In the third Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.95 Å. V is bonded in a tetrahedral geometry to four O atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one V atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one V atom.
DOI: 10.17188/1743668
title: Materials Data on LiCoSiO4 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: 10.17188/1743670
title: Materials Data on La2Au by Materials Project

description: La2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to four equivalent Au atoms to form a mixture of distorted corner and edge-sharing LaAu4 tetrahedra. There are a spread of La–Au bond distances ranging from 3.08–3.22 Å. In the second La site, La is bonded in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of La–Au bond distances ranging from 3.25–3.79 Å. Au is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1743671
title: Materials Data on LiFeSnO4 by Materials Project

description: LiFeSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is two shorter (1.97 Å) and two longer (2.01 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom.
DOI: 10.17188/1743672
title: Materials Data on Zn2CuRh by Materials Project

description: RhCuZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Rh–Zn bond lengths are 2.60 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Cu atoms.
DOI: 10.17188/1743673
title: Materials Data on Y7Co6Sn23 by Materials Project

description: Y7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (3.59 Å) and two longer (3.60 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Y–Co bond lengths are 2.95 Å. There are a spread of Y–Sn bond distances ranging from 3.37–3.61 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Y–Co bond lengths are 2.94 Å. There are a spread of Y–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoY2Sn4 octahedra, and edges with two equivalent CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoY2Sn4 octahedra, and edges with two CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Y, three Co, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Y and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four Sn atoms. The Sn–Sn bond length is 3.21 Å.
DOI: 10.17188/1743674
title: Materials Data on Mn2V3O12 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: 10.17188/1743675
title: Materials Data on YTlHg2 by Materials Project

description: YHg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YHg2Tl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.09 Å. Hg is bonded in a linear geometry to one Y and one Tl atom. The Hg–Tl bond length is 3.09 Å. Tl is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1743676
title: Materials Data on Ho2AgOs by Materials Project

description: Ho2OsAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ag atoms. All Ho–Os bond lengths are 3.02 Å. All Ho–Ag bond lengths are 3.02 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.