cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736785
title: Materials Data on Zn3(AsO3)2 by Materials Project

description: Zn3(AsO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Zn–O bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.
DOI: 10.17188/1736786
title: Materials Data on Sr3ScN3 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: 10.17188/1736787
title: Materials Data on TiCu3O4 by Materials Project

description: Cu3TiO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.04 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six equivalent O2- atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.33+ atoms to form a mixture of distorted corner and edge-sharing OCu4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. The O–Cu bond length is 1.89 Å. In the third O2- site, O2- is bonded to three equivalent Ti4+ and one Cu+1.33+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCu4 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids.
DOI: 10.17188/1736788
title: Materials Data on ZrN2 by Materials Project

description: ZrN2 is Fluorite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to eight N2- atoms. All Zr–N bond lengths are 2.28 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the second N2- site, N2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra.
DOI: 10.17188/1736789
title: Materials Data on Y2InCu2 by Materials Project

description: Y2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.90 Å) and four longer (2.93 Å) Y–Cu bond lengths. All Y–In bond lengths are 3.39 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.64 Å. Both Cu–In bond lengths are 3.05 Å. In is bonded to eight equivalent Y and four equivalent Cu atoms to form a mixture of corner and face-sharing InY8Cu4 cuboctahedra.
DOI: 10.17188/1736790
title: Materials Data on Ta2TcOs by Materials Project

description: Ta2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Os atoms. All Ta–Tc bond lengths are 2.76 Å. All Ta–Os bond lengths are 2.76 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ta atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Ta atoms.
DOI: 10.17188/1736791
title: Materials Data on Sr5Mn(Fe2O5)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: 10.17188/1736793
title: Materials Data on Y(SiIr)2 by Materials Project

description: YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.24 Å. All Y–Si bond lengths are 3.25 Å. Ir is bonded in a 9-coordinate geometry to four equivalent Y, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.61 Å. All Ir–Si bond lengths are 2.40 Å. Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1736794
title: Materials Data on MgCd3 by Materials Project

description: MgCd3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Cd atoms to form distorted MgMg2Cd10 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with fourteen equivalent MgMg2Cd10 cuboctahedra, edges with two equivalent MgMg2Cd10 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with two equivalent MgMg2Cd10 cuboctahedra, and faces with eighteen CdMg4Cd8 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Cd bond distances ranging from 3.07–3.20 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with four equivalent MgMg2Cd10 cuboctahedra, corners with fourteen equivalent CdMg4Cd8 cuboctahedra, edges with four equivalent MgMg2Cd10 cuboctahedra, edges with fourteen CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.16–3.23 Å. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with eighteen equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg2Cd10 cuboctahedra, edges with twelve CdMg4Cd8 cuboctahedra, faces with six equivalent MgMg2Cd10 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are four shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.
DOI: 10.17188/1736796
title: Materials Data on Bi2Te2W3O16 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: 10.17188/1736797
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: 10.17188/1736798
title: Materials Data on Sr3(BN2)2 by Materials Project

description: Sr3(BN2)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge, corner, and face-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are three shorter (2.66 Å) and three longer (2.90 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to six equivalent N3- atoms to form face-sharing SrN6 octahedra. All Sr–N bond lengths are 2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one B3+ atom.
DOI: 10.17188/1736799
title: Materials Data on Mg2CuAs2 by Materials Project

description: (MgAs)2Cu crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper molecule and two MgAs clusters. In each MgAs cluster, Mg2+ is bonded in a single-bond geometry to one As3- atom. The Mg–As bond length is 2.65 Å. As3- is bonded in a single-bond geometry to one Mg2+ atom.
DOI: 10.17188/1736800
title: Materials Data on Li2MnF4 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: 10.17188/1736801
title: Materials Data on Li3Yb2(BO3)3 by Materials Project

description: Li3Yb2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.69 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.86 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Yb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Yb3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Yb3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom.
DOI: 10.17188/1736803
title: Materials Data on La(GePt)2 by Materials Project

description: LaPt2Ge2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.34–3.43 Å. There are a spread of La–Ge bond distances ranging from 3.32–3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.55 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pt atoms.
DOI: 10.17188/1736804
title: Materials Data on Li2VCr(P2O7)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: 10.17188/1736805
title: Materials Data on Be2NiH20N2(O3F4)2 by Materials Project

description: (BeF4)2Ni(H2O)6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four BeF4 clusters. In each BeF4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom.
DOI: 10.17188/1736807
title: Materials Data on ZrNb3C4 by Materials Project

description: ZrNb3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–C bond lengths are 2.33 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Nb–C bond lengths are 2.26 Å. In the second Nb4+ site, Nb4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb4+ atoms to form a mixture of corner and edge-sharing CZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Nb4+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.25318/1410038301-eng
title: Labour force characteristics, monthly, seasonally adjusted

description: Number of persons in the labour force (employment and unemployment), unemployment rate, participation rate and employment rate by Montréal, Toronto and Vancouver census metropolitan areas. Data are presented for 12 months earlier, previous month and current month, as well as year-over-year and month-to-month level change and percentage change. Data are also available for the standard error of the estimate, the standard error of the month-tomonth change and the standard error of the year-over-year change.
DOI: 10.17188/1736808
title: Materials Data on LiFe2OF3 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: 10.17188/1736809
title: Materials Data on Nd(BC)2 by Materials Project

description: NdB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Nd–C bond lengths are 2.80 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.62 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Nd2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.43 Å.
DOI: 10.17188/1736810
title: Materials Data on Mn2Cr(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: 10.17188/1736811
title: Materials Data on Gd3SiBr3 by Materials Project

description: Gd3SiBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Gd is bonded to two equivalent Si and four equivalent Br atoms to form a mixture of edge and corner-sharing GdSi2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. Both Gd–Si bond lengths are 2.81 Å. There are two shorter (3.02 Å) and two longer (3.12 Å) Gd–Br bond lengths. Si is bonded to six equivalent Gd atoms to form edge-sharing SiGd6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Gd atoms.
DOI: 10.17188/1736812
title: Materials Data on Sr2TiFeO6 by Materials Project

description: Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.81 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Ti, and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Ti atoms. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736813
title: Materials Data on Te4Mo3WSe4 by Materials Project

description: (MoTe2)2WSe2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. All Te–Mo bond lengths are 2.72 Å. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. There are three shorter (2.57 Å) and three longer (2.58 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1736814
title: Materials Data on Tc(Br3O)2 by Materials Project

description: TcBr6O2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four hexabromotechnetium molecules and eight water molecules.
DOI: 10.17188/1736815
title: Materials Data on AlCuF5 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: 10.17188/1736816
title: Materials Data on NdAu6 by Materials Project

description: NdAu6 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to sixteen Au+0.50- atoms. There are a spread of Nd–Au bond distances ranging from 3.20–3.91 Å. There are three inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and seven Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.33 Å. In the second Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and eight Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.79–2.95 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Nd3+ and nine Au+0.50- atoms. There are one shorter (2.81 Å) and one longer (2.95 Å) Au–Au bond lengths.