cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697843
title: Materials Data on V2Cd(PO7)2 by Materials Project

description: V2Cd(PO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.14 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.19 Å. Cd is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Cd–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one V and one Cd atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.62 Å) O–O bond length. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V, one Cd, and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1697844
title: Materials Data on Rb2MnF4 by Materials Project

description: Rb2MnF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.81–3.06 Å. Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–F bond lengths are 2.16 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FRb5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1697845
title: Materials Data on Ca(NiO2)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: 10.17188/1697846
title: Materials Data on LiV2(SiO4)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: 10.17188/1697847
title: Materials Data on ScInHg2 by Materials Project

description: ScHg2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHg2In ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.82 Å. Hg is bonded in a linear geometry to one Sc and one In atom. The Hg–In bond length is 2.84 Å. In is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1697848
title: Materials Data on FeOF 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: 10.17188/1697849
title: Materials Data on MgSi by Materials Project

description: MgSi crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first 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 2.70–2.97 Å. In the second 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 2.70–2.95 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 2.71–2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.
DOI: 10.17188/1697850
title: Materials Data on LiZr4Ge by Materials Project

description: LiZr4Ge crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li is bonded to ten Zr and two equivalent Ge atoms to form LiZr10Ge2 cuboctahedra that share corners with four equivalent LiZr10Ge2 cuboctahedra, corners with six equivalent ZrLi2Zr2Ge4 cuboctahedra, edges with three equivalent ZrLi2Zr2Ge4 cuboctahedra, edges with eight equivalent GeLi2Zr10 cuboctahedra, faces with two equivalent GeLi2Zr10 cuboctahedra, and faces with four equivalent LiZr10Ge2 cuboctahedra. There are a spread of Li–Zr bond distances ranging from 2.97–3.35 Å. Both Li–Ge bond lengths are 3.13 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Li, two equivalent Zr, and two equivalent Ge atoms. Both Zr–Zr bond lengths are 3.18 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded to two equivalent Li, two equivalent Zr, and four equivalent Ge atoms to form distorted ZrLi2Zr2Ge4 cuboctahedra that share corners with four equivalent ZrLi2Zr2Ge4 cuboctahedra, corners with six equivalent LiZr10Ge2 cuboctahedra, edges with two equivalent ZrLi2Zr2Ge4 cuboctahedra, edges with three equivalent LiZr10Ge2 cuboctahedra, edges with four equivalent GeLi2Zr10 cuboctahedra, and faces with two equivalent ZrLi2Zr2Ge4 cuboctahedra. Both Zr–Zr bond lengths are 3.16 Å. All Zr–Ge bond lengths are 3.00 Å. In the third Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Li, four equivalent Zr, and two equivalent Ge atoms. All Zr–Zr bond lengths are 3.02 Å. There are one shorter (2.93 Å) and one longer (2.94 Å) Zr–Ge bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Li, eight Zr, and two equivalent Ge atoms. Both Zr–Ge bond lengths are 3.31 Å. Ge is bonded to two equivalent Li and ten Zr atoms to form distorted GeLi2Zr10 cuboctahedra that share corners with four equivalent GeLi2Zr10 cuboctahedra, edges with four equivalent ZrLi2Zr2Ge4 cuboctahedra, edges with eight equivalent LiZr10Ge2 cuboctahedra, faces with two equivalent LiZr10Ge2 cuboctahedra, and faces with four equivalent GeLi2Zr10 cuboctahedra.
DOI: 10.17188/1697851
title: Materials Data on CeEuZn2 by Materials Project

description: EuCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.19 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Ce atoms.
DOI: 10.5285/b9560042-71c6-2564-e053-6c86abc0a830
title: Microcat and current meter data from moorings of the Eastern Boundary array (Rockall Trough), as part of UK OSNAP (Overturning in the Subpolar North Atlantic Programme) (2016-2017).

description: UK OSNAP (Overturning in the subpolar North Atlantic Programme) forms part of the international OSNAP array put in place to measure the full depth, basin-wide overturning circulation and associate transport of heat and freshwater. The array consists of a series of vertical moorings in the boundaries of the subpolar basins, supplemented by glider missions over shallow topography and floats (RAFOS floats to track the pathways of the overflow waters, and profiling floats to provide temperature and salinity information in the interior basins). The data sets are timeseries of pressure, temperature, salinity and currents of the UKOSNAP Rockall Trough Mooring array (RTWB1, RTWB2, RTEB1) from 2016 to 2017, delayed time processed and quality controlled.
DOI: 10.17188/1697852
title: Materials Data on Tl3Ir by Materials Project

description: IrTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ir is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing IrTl12 cuboctahedra. All Ir–Tl bond lengths are 3.21 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Ir and two equivalent Tl atoms. Both Tl–Tl bond lengths are 2.87 Å.
DOI: 10.17188/1697853
title: Materials Data on YbCrO5 by Materials Project

description: YbCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.67 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Yb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom.
DOI: 10.17188/1697854
title: Materials Data on NbO3 by Materials Project

description: NbO3 is alpha Rhenium trioxide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.99 Å) and five longer (2.00 Å) Nb–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 1.99 Å. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. Both O–Nb bond lengths are 2.00 Å. In the seventh O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1697855
title: Materials Data on TbMoBrO4 by Materials Project

description: TbMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.31–2.48 Å. The Tb–Br bond length is 3.01 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. 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 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.38–3.60 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.32 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ and nine O2- atoms.
DOI: 10.17188/1697856
title: Materials Data on VOF2 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: 10.17188/1697857
title: Materials Data on Zn3Ag by Materials Project

description: AgZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Zn atoms to form AgZn12 cuboctahedra that share corners with six equivalent AgZn12 cuboctahedra, corners with twelve equivalent ZnZn8Ag4 cuboctahedra, edges with eighteen equivalent ZnZn8Ag4 cuboctahedra, faces with eight equivalent AgZn12 cuboctahedra, and faces with twelve equivalent ZnZn8Ag4 cuboctahedra. There are six shorter (2.74 Å) and six longer (2.91 Å) Ag–Zn bond lengths. Zn is bonded to four equivalent Ag and eight equivalent Zn atoms to form distorted ZnZn8Ag4 cuboctahedra that share corners with four equivalent AgZn12 cuboctahedra, corners with fourteen equivalent ZnZn8Ag4 cuboctahedra, edges with six equivalent AgZn12 cuboctahedra, edges with twelve equivalent ZnZn8Ag4 cuboctahedra, faces with four equivalent AgZn12 cuboctahedra, and faces with sixteen equivalent ZnZn8Ag4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.70–2.98 Å.
DOI: 10.17188/1697858
title: Materials Data on Np3Cu by Materials Project

description: Np3Cu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Np and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing NpNp4Cu4 tetrahedra. All Np–Np bond lengths are 2.79 Å. All Np–Cu bond lengths are 2.79 Å. In the second Np site, Np is bonded in a 8-coordinate geometry to eight equivalent Np and six equivalent Cu atoms. All Np–Cu bond lengths are 3.22 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen Np atoms.
DOI: 10.17188/1697859
title: Materials Data on LiMnV(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: 10.17188/1697860
title: Materials Data on La2CdHg by Materials Project

description: La2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All La–Hg bond lengths are 3.40 Å. All La–Cd bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent La atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1697861
title: Materials Data on CaCr4(CuO4)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: 10.17188/1697862
title: Materials Data on ErMg5 by Materials Project

description: Mg5Er is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent ErEr2Mg10 cuboctahedra, edges with ten MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form MgEr4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. All Mg–Er bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent ErEr2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.17 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with fifteen MgEr4Mg8 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Er bond lengths are 3.34 Å. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent ErEr2Mg10 cuboctahedra, corners with twelve MgEr2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Er–Er bond lengths are 3.22 Å.
DOI: 10.17188/1697863
title: Materials Data on Co22B6Sb by Materials Project

description: Co22B6Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.39 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent B and one Sb atom. Both Co–B bond lengths are 2.14 Å. The Co–Sb bond length is 2.57 Å. B is bonded in a 8-coordinate geometry to eight Co atoms. Sb is bonded in a cuboctahedral geometry to twelve equivalent Co atoms.