cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674852
title: Materials Data on Ta4Ag2O11 by Materials Project

description: Ag2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–O bond distances ranging from 1.99–2.43 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.01 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ and one Ag1+ atom.
DOI: 10.6084/m9.figshare.13671322
title: SRM data

description: SRM data in paper submitted to GRL
DOI: 10.17188/1674854
title: Materials Data on TaNb(AgO3)2 by Materials Project

description: TaNb(AgO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TaO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.02 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are four shorter (2.83 Å) and eight longer (2.84 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ and four equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ta5+, one Nb5+, and four equivalent Ag1+ atoms.
DOI: 10.17188/1674855
title: Materials Data on Cu5(PO6)2 by Materials Project

description: Cu5(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.80+ sites. In the first Cu+2.80+ site, Cu+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.80+ site, Cu+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. In the third Cu+2.80+ site, Cu+2.80+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu+2.80+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+2.80+ and one P5+ atom.
DOI: 10.17188/1674856
title: Materials Data on CdHg4Se5 by Materials Project

description: Hg4CdSe5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Se2- atoms to form HgSe6 octahedra that share corners with three equivalent HgSe6 octahedra, corners with three equivalent CdSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with nine HgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.90 Å) and three longer (2.93 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Hg–Se bond lengths. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with six equivalent HgSe6 octahedra, edges with six equivalent HgSe6 octahedra, and edges with six equivalent CdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cd–Se bond lengths are 2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SeCd3Hg3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six equivalent Hg2+ atoms to form a mixture of corner and edge-sharing SeHg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to six Hg2+ atoms to form a mixture of corner and edge-sharing SeHg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1674857
title: Materials Data on MgTaBiO5 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: 10.17188/1674858
title: Materials Data on Th2P3NO12 by Materials Project

description: (Th2(PO4)3)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Th2(PO4)3 framework. In the Th2(PO4)3 framework, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom.
DOI: 10.17188/1674860
title: Materials Data on LuAsPt by Materials Project

description: LuPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing LuAs6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.22 Å. All Lu–As bond lengths are 3.00 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of distorted edge and face-sharing LuAs6Pt6 cuboctahedra. All Lu–Pt bond lengths are 3.00 Å. All Lu–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Lu3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.47 Å. As1- is bonded in a 9-coordinate geometry to six Lu3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1674861
title: Materials Data on Sr4Al6CrO16 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: 10.17188/1674862
title: Materials Data on NbCr3(CuS4)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: 10.17188/1674863
title: Materials Data on KNa3W2O17 by Materials Project

description: KNa3W2O17 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two KNa3W2O17 sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.75 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one W atom. In the second O site, O is bonded in an L-shaped geometry to one K and one Na atom. In the third O site, O is bonded in a distorted L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1674864
title: Materials Data on Li4Fe2OF8 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: 10.17188/1674865
title: Materials Data on LuAlCo by Materials Project

description: LuCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Co, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.22 Å) Lu–Lu bond lengths. There are a spread of Lu–Co bond distances ranging from 2.85–3.16 Å. There are a spread of Lu–Al bond distances ranging from 3.10–3.14 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Co, and five Al atoms. The Lu–Lu bond length is 2.92 Å. There are a spread of Lu–Co bond distances ranging from 2.97–3.08 Å. There are a spread of Lu–Al bond distances ranging from 2.98–3.13 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Lu and six Al atoms to form CoLu6Al6 cuboctahedra that share corners with four equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al2Co4 cuboctahedra, edges with two equivalent CoLu6Al6 cuboctahedra, and faces with fourteen AlLu6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.59–2.70 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Lu, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.84 Å. Both Co–Al bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Lu, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Lu, four Co, and two equivalent Al atoms to form distorted AlLu6Al2Co4 cuboctahedra that share corners with two equivalent CoLu6Al6 cuboctahedra, corners with four equivalent AlLu6Al4Co2 cuboctahedra, edges with six equivalent AlLu6Al2Co4 cuboctahedra, faces with three equivalent CoLu6Al6 cuboctahedra, and faces with eight AlLu6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded to six Lu, two equivalent Co, and four Al atoms to form distorted AlLu6Al4Co2 cuboctahedra that share corners with eight AlLu6Al2Co4 cuboctahedra, edges with two equivalent AlLu6Al4Co2 cuboctahedra, faces with four equivalent CoLu6Al6 cuboctahedra, and faces with ten AlLu6Al2Co4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Al–Al bond lengths.
DOI: 10.17188/1674866
title: Materials Data on Pd3N by Materials Project

description: Pd3N is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Pd is bonded in a distorted bent 120 degrees geometry to two equivalent N atoms. Both Pd–N bond lengths are 2.09 Å. N is bonded to six equivalent Pd atoms to form corner-sharing NPd6 octahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1674867
title: Materials Data on RbU3F10 by Materials Project

description: RbU3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.35–2.53 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.34–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fourth F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fifth F1- site, F1- is bonded to one Rb1+ and three equivalent U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms.
DOI: 10.17188/1674868
title: Materials Data on Li32Ti13Cr3O48 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: 10.17188/1674869
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 1.97–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are four shorter (2.06 Å) and two longer (2.31 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.30 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (1.97 Å) and two longer (2.31 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1674870
title: Materials Data on CsIrN2 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: 10.17188/1674871
title: Materials Data on KRbTi4(PO4)6 by Materials Project

description: RbKTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.84 Å) and six longer (3.45 Å) Rb–O bond lengths. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent TiO6 octahedra. All K–O bond lengths are 2.83 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one RbO12 cuboctahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one KO6 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO6 cuboctahedra, corners with four TiO6 octahedra, and an edgeedge with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1674872
title: Materials Data on K6ZnSe4 by Materials Project

description: K6ZnSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Se2- atoms to form distorted KSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra, corners with eight equivalent KSe4 tetrahedra, and an edgeedge with one ZnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.27–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.82 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent KSe4 tetrahedra and edges with three equivalent KSe4 tetrahedra. All Zn–Se bond lengths are 2.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to nine K1+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Zn2+ atom.