cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683737
title: Materials Data on Ce2Ni5B4 by Materials Project

description: Ce2Ni5B4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 1-coordinate geometry to five B3- atoms. There are three shorter (2.85 Å) and two longer (2.91 Å) Ce–B bond lengths. There are two inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.19 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ni–B bond lengths are 2.03 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 6-coordinate geometry to two equivalent Ce3+, five Ni+1.20+, and one B3- atom. The B–B bond length is 1.67 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ce3+, four equivalent Ni+1.20+, and two B3- atoms. The B–B bond length is 1.78 Å.
DOI: 10.17188/1683738
title: Materials Data on NaCrP2O7 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: 10.17188/1683739
title: Materials Data on Al 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: 10.17188/1683742
title: Materials Data on Ge by Materials Project

description: Ge is diamond-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four Ge atoms to form corner-sharing GeGe4 tetrahedra. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1683743
title: Materials Data on Sr3AlAs3 by Materials Project

description: Sr3AlAs3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.59 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with five equivalent SrAs6 octahedra, corners with four equivalent AlAs4 tetrahedra, edges with eight equivalent SrAs6 octahedra, and a faceface with one AlAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Sr–As bond distances ranging from 3.18–3.51 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with eight equivalent SrAs6 octahedra, an edgeedge with one AlAs4 tetrahedra, and faces with two equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are two shorter (2.50 Å) and two longer (2.51 Å) Al–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Sr2+ and one Al3+ atom.
DOI: 10.17188/1683744
title: Materials Data on YbGa6 by Materials Project

description: YbGa2(Ga)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two Ga clusters and two YbGa2 clusters. In each Ga cluster, Ga is bonded in an L-shaped geometry to two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In each YbGa2 cluster, Yb is bonded in a linear geometry to two equivalent Ga atoms. Both Yb–Ga bond lengths are 3.39 Å. Ga is bonded in a single-bond geometry to one Yb atom.
DOI: 10.17188/1683745
title: Materials Data on Ge2Sb2O5 by Materials Project

description: SbGe2SbO5 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one antimony molecule and one Ge2SbO5 sheet oriented in the (0, 0, 1) direction. In the Ge2SbO5 sheet, Ge4+ is bonded to five O2- atoms to form GeO5 square pyramids that share corners with five equivalent GeO5 square pyramids and faces with four equivalent SbO12 cuboctahedra. All Ge–O bond lengths are 1.94 Å. Sb1+ is bonded to twelve O2- atoms to form SbO12 cuboctahedra that share corners with four equivalent SbO12 cuboctahedra, faces with four equivalent SbO12 cuboctahedra, and faces with eight equivalent GeO5 square pyramids. There are eight shorter (2.63 Å) and four longer (2.73 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ge4+ and two equivalent Sb1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ and four equivalent Sb1+ atoms.
DOI: 10.17188/1683746
title: Materials Data on Cs4PbI6 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: 10.17188/1683748
title: Materials Data on Tl2BiSbTe4 by Materials Project

description: Tl2BiSbTe4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.44 Å) and two longer (3.45 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (3.48 Å) and two longer (3.50 Å) Tl–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with four equivalent SbTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (3.17 Å) and two longer (3.18 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with two equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (3.12 Å) and four longer (3.13 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+, two equivalent Bi3+, and one Sb3+ atom to form a mixture of edge and corner-sharing TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to three Tl1+, one Bi3+, and two equivalent Sb3+ atoms to form TeTl3BiSb2 octahedra that share corners with six equivalent TeTl3BiSb2 octahedra and edges with twelve TeTl3Bi2Sb octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683749
title: Materials Data on K2RbYBr6 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: 10.17188/1683750
title: Materials Data on EuTmO3 by Materials Project

description: TmEuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are four shorter (2.23 Å) and two longer (2.24 Å) Tm–O bond lengths. Eu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Eu3+ atoms to form distorted corner-sharing OEu2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three equivalent Eu3+ atoms.
DOI: 10.17188/1683751
title: Materials Data on YScTl2 by Materials Project

description: YScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScTl2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Tl atoms. Both Y–Tl bond lengths are 2.99 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.87 Å. Tl is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1683752
title: Materials Data on Li4Cr3Co3(NiO8)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: 10.17188/1683753
title: Materials Data on Fe3Ni3B2 by Materials Project

description: Fe3Ni3B2 is Cementite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.09–2.24 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.06–2.24 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.08 Å) and one longer (2.29 Å) Fe–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.30 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent B atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Fe and four Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to five Fe and three Ni atoms.
DOI: 10.17188/1683757
title: Materials Data on Tm4MgNi by Materials Project

description: Tm4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. There are a spread of Mg–Tm bond distances ranging from 3.23–3.48 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Ni atoms. All Tm–Tm bond lengths are 3.45 Å. All Tm–Ni bond lengths are 2.75 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Ni atoms. All Tm–Tm bond lengths are 3.56 Å. Both Tm–Ni bond lengths are 2.76 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Ni atoms. All Tm–Tm bond lengths are 3.51 Å. Both Tm–Ni bond lengths are 3.44 Å. Ni is bonded in a 6-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1683758
title: Materials Data on Lu4(Al8Pt3)3 by Materials Project

description: Lu4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Lu–Pt bond distances ranging from 3.27–3.55 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.22 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Lu–Pt bond distances ranging from 3.26–3.55 Å. There are a spread of Lu–Al bond distances ranging from 3.06–3.22 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Lu and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Lu and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.75 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Lu and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.61 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two Lu and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Lu and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.63 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Lu and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlLuPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Lu and four Pt atoms to form a mixture of distorted edge and corner-sharing AlLuPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Lu and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Lu and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Lu and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Lu and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Lu and three Pt atoms. In the ninth Al site, Al is bonded to one Lu and four Pt atoms to form a mixture of distorted edge and corner-sharing AlLuPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Lu and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Lu and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Lu and two Pt atoms.
DOI: 10.17188/1683759
title: Materials Data on Zn2PbN2 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: 10.5281/zenodo.3647901
title: Plate model for 'Extending Full-Plate Tectonic Models into Deep Time: Linking the Neoproterozoic and the Phanerozoic '

description: Plate model for the last 1 Ga accompanying Merdith et al. (2021), Earth Science Reviews. -changes Correction to animation file.
DOI: 10.17188/1683760
title: Materials Data on Sc2AgRh by Materials Project

description: Sc2RhAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2RhAg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Rh and one Ag atom. The Sc–Rh bond length is 2.24 Å. The Sc–Ag bond length is 2.84 Å. Rh is bonded in a linear geometry to two equivalent Sc atoms. Ag is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1683761
title: Materials Data on LaNd3 by Materials Project

description: Nd3La is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with twelve equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen NdLa4Nd8 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.72 Å) Nd–Nd bond lengths. All Nd–La bond lengths are 3.72 Å. In the second Nd site, Nd is bonded to eight equivalent Nd and four equivalent La atoms to form NdLa4Nd8 cuboctahedra that share corners with four equivalent NdLa4Nd8 cuboctahedra, corners with eight equivalent LaNd12 cuboctahedra, edges with twenty-four NdLa4Nd8 cuboctahedra, faces with six equivalent LaNd12 cuboctahedra, and faces with twelve NdLa4Nd8 cuboctahedra. All Nd–La bond lengths are 3.70 Å. La is bonded to twelve Nd atoms to form LaNd12 cuboctahedra that share corners with four equivalent LaNd12 cuboctahedra, corners with eight equivalent NdLa4Nd8 cuboctahedra, edges with eight equivalent LaNd12 cuboctahedra, edges with sixteen equivalent NdLa4Nd8 cuboctahedra, faces with four equivalent LaNd12 cuboctahedra, and faces with fourteen NdLa4Nd8 cuboctahedra.
DOI: 10.17188/1683763
title: Materials Data on Zr6GeI14 by Materials Project

description: (Zr3I7)2Ge crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of four germanium molecules and two Zr3I7 sheets oriented in the (1, 0, 0) direction. In each Zr3I7 sheet, there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five I1- atoms to form corner-sharing ZrI5 square pyramids. There are a spread of Zr–I bond distances ranging from 2.89–3.12 Å. In the second Zr2+ site, Zr2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.88 Å) and two longer (2.91 Å) Zr–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr2+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr2+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr2+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr2+ atoms.
DOI: 10.17188/1683764
title: Materials Data on FeTe3ClO7 by Materials Project

description: FeTe3O7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.45 Å. The Te–Cl bond length is 3.10 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.96 Å. There are a spread of Te–Cl bond distances ranging from 3.08–3.33 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four Te4+ and two O2- atoms.
DOI: 10.17188/1683766
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven equivalent Ti atoms to form MgMg5Ti7 cuboctahedra that share corners with four equivalent TiMg7Ti5 cuboctahedra, corners with fourteen equivalent MgMg5Ti7 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten equivalent TiMg7Ti5 cuboctahedra, faces with eight equivalent MgMg5Ti7 cuboctahedra, and faces with twelve equivalent TiMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.83–2.99 Å. There are a spread of Mg–Ti bond distances ranging from 3.04–3.15 Å. Ti is bonded to seven equivalent Mg and five equivalent Ti atoms to form TiMg7Ti5 cuboctahedra that share corners with four equivalent MgMg5Ti7 cuboctahedra, corners with fourteen equivalent TiMg7Ti5 cuboctahedra, edges with eight equivalent TiMg7Ti5 cuboctahedra, edges with ten equivalent MgMg5Ti7 cuboctahedra, faces with eight equivalent TiMg7Ti5 cuboctahedra, and faces with twelve equivalent MgMg5Ti7 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.76–3.00 Å.
DOI: 10.17188/1683767
title: Materials Data on Li2Mn3(BO3)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