cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1200249
title: Materials Data on SiP3H29C10BrN by Materials Project

description: SiC5PNH15C5P2H14Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(dimethylphosphino)methane molecules, four hydrobromic acid molecules, and four SiC5PNH15 clusters. In each SiC5PNH15 cluster, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one N3- atom. The P–N bond length is 1.54 Å. N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. There are fifteen inequivalent H+0.86+ sites. In the first H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1200250
title: Materials Data on DyH4I3O11 by Materials Project

description: DyH2O10I3H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one DyH2O10I3 sheet oriented in the (0, 1, 0) direction. In the DyH2O10I3 sheet, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.43 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1200251
title: Materials Data on H4N2O3 by Materials Project

description: NH4NO3 is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight ammonium molecules and eight nitric acid molecules.
DOI: 10.17188/1200253
title: Materials Data on SmSn3 by Materials Project

description: SmSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Sn atoms to form a mixture of face and corner-sharing SmSn12 cuboctahedra. All Sm–Sn bond lengths are 3.36 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Sm atoms.
DOI: 10.17188/1200266
title: Materials Data on PrCoO3 (SG:221) 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: 10.17188/1200267
title: Materials Data on BaNdCo2O5 by Materials Project

description: NdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200270
title: Materials Data on BaPr(CoO3)2 (SG:123) 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: 10.17188/1200273
title: Materials Data on UC2 by Materials Project

description: UC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten equivalent C3- atoms. There are two shorter (2.29 Å) and eight longer (2.58 Å) U–C bond lengths. C3- is bonded in a 2-coordinate geometry to five equivalent U6+ and one C3- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1200281
title: Materials Data on Cr2CoO4 (SG:227) 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: 10.17188/1200283
title: Materials Data on K3Co(NO2)6 (SG:202) 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: 10.17188/1200292
title: Materials Data on SiOs by Materials Project

description: OsSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Os4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.80 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Os4+ atoms.
DOI: 10.17188/1200303
title: Materials Data on UC by Materials Project

description: UC1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing UC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.47 Å. C4- is bonded to six equivalent U4+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200313
title: Materials Data on HfAl by Materials Project

description: HfAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Hf–Al bond distances ranging from 2.88–3.02 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Hf and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å.
DOI: 10.17188/1200316
title: Materials Data on CrPb2O5 (SG:12) 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: 10.6084/m9.figshare.13661207
title: Balsam fir Provenance Physiological and Morphological Study Data (Akalusi and Bourque).xlsx

description: This is data on which a study of physiological and morphological traits of balsam fir provenances were studied
DOI: 10.17188/1200323
title: Materials Data on ErSe by Materials Project

description: ErSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing ErSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Se bond lengths are 2.85 Å. Se is bonded to six equivalent Er atoms to form a mixture of corner and edge-sharing SeEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.6084/m9.figshare.13661207.v1
title: Balsam fir Provenance Physiological and Morphological Study Data (Akalusi and Bourque).xlsx

description: This is data on which a study of physiological and morphological traits of balsam fir provenances were studied
DOI: 10.17188/1200340
title: Materials Data on CeN by Materials Project

description: CeN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–N bond lengths are 2.53 Å. N3- is bonded to six equivalent Ce3+ atoms to form a mixture of edge and corner-sharing NCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200358
title: Materials Data on PrS by Materials Project

description: PrS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing PrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–S bond lengths are 2.90 Å. S is bonded to six equivalent Pr atoms to form a mixture of edge and corner-sharing SPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200366
title: Materials Data on Cs4Sn23 by Materials Project

description: Cs4Sn23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve Sn atoms. There are eight shorter (4.29 Å) and four longer (4.50 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (4.06 Å) and twelve longer (4.19 Å) Cs–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.01 Å. In the second Sn site, Sn is bonded to four equivalent Cs and four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnCs4Sn4 tetrahedra. In the third Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.90 Å.
DOI: 10.17188/1200369
title: Materials Data on LuFeO3 (SG:62) 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: 10.6084/m9.figshare.3761562.v1758
title: Online Labour Index: Measuring the Online Gig Economy for Policy and Research

description: Data repository for the data underlying the Online Labour Index. See http://ilabour.oii.ox.ac.uk online-labour-index/ for details.
DOI: 10.17188/1200374
title: Materials Data on Fe2GeO4 (SG:227) 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: 10.17188/1200375
title: Materials Data on GdZn by Materials Project

description: GdZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.12 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1200377
title: Materials Data on BaDyFe2O5 by Materials Project

description: BaDyFe2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.17 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.44 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1200384
title: Materials Data on PrOs2 by Materials Project

description: PrOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to twelve equivalent Os+1.50- atoms. All Pr–Os bond lengths are 3.21 Å. Os+1.50- is bonded to six equivalent Pr3+ and six equivalent Os+1.50- atoms to form a mixture of edge, face, and corner-sharing OsPr6Os6 cuboctahedra. All Os–Os bond lengths are 2.74 Å.
DOI: 10.17188/1200386
title: Materials Data on RbFeP2O7 (SG:14) 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: 10.17188/1200393
title: Materials Data on BaSi by Materials Project

description: BaSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.67 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å.
DOI: 10.17188/1200395
title: Materials Data on FeHO2 by Materials Project

description: FeOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two FeOOH sheets oriented in the (0, 1, 0) direction. Fe3+ is bonded to one H1+ and six O2- atoms to form a mixture of distorted edge and corner-sharing FeHO6 pentagonal bipyramids. The Fe–H bond length is 1.99 Å. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. H1+ is bonded in a bent 150 degrees geometry to one Fe3+ and two equivalent O2- atoms. Both H–O bond lengths are 1.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ and two equivalent H1+ atoms.
DOI: 10.17188/1200398
title: Materials Data on YFeO3 (SG:62) 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: 10.17188/1200399
title: Materials Data on N2 by Materials Project

description: N2 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four nitrogen molecules. N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.11 Å.
DOI: 10.17188/1200400
title: Materials Data on Mg2Ge by Materials Project

description: Mg2Ge is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MgMg6Ge6 cuboctahedra. All Mg–Mg bond lengths are 2.85 Å. All Mg–Ge bond lengths are 3.34 Å. Ge is bonded in a 12-coordinate geometry to twelve equivalent Mg atoms.
DOI: 10.17188/1200401
title: Materials Data on AlCu by Materials Project

description: CuAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 6-coordinate geometry to four Cu and six Al atoms. There are two shorter (2.56 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are four shorter (2.51 Å) and two longer (2.62 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven Al atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–Al bond distances ranging from 2.40–2.79 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.52–2.68 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the third Al site, Al is bonded in a 8-coordinate geometry to eight Cu atoms.
DOI: 10.17188/1200409
title: Materials Data on BMo2 by Materials Project

description: Mo2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Mo is bonded in a 4-coordinate geometry to four equivalent B atoms. All Mo–B bond lengths are 2.39 Å. B is bonded in a 10-coordinate geometry to eight equivalent Mo atoms.
DOI: 10.17188/1200413
title: Materials Data on Ba2MnMoO6 (SG:225) 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: 10.17188/1200420
title: Materials Data on TmCd by Materials Project

description: TmCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.21 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1200430
title: Materials Data on Pd7Se4 by Materials Project

description: Pd7Se4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Pd–Se bond distances ranging from 2.48–2.54 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.49–2.89 Å. In the third Pd site, Pd is bonded in a distorted linear geometry to two Se atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Se bond lengths. In the fourth Pd site, Pd is bonded in a distorted square co-planar geometry to four Se atoms. There are a spread of Pd–Se bond distances ranging from 2.59–2.75 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Pd atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Pd atoms.