cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693222
title: Materials Data on AgBiS2 by Materials Project

description: AgBiS2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.80 Å) and three longer (2.82 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ag–S bond lengths are 2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six AgS6 octahedra, edges with six AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–S bond lengths are 2.85 Å. In the second Bi3+ site, Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–S bond lengths are 2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1693223
title: Materials Data on Co2(SO4)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: 10.5517/ccdc.csd.cc220rd8
title: CCDC 1907349: Experimental Crystal Structure Determination

description: Related Article: Rui-Rong Dai, Chong-Wei Ding, Jie-Yi Zhou, Rong-Jia Wei, Xue-Zhi Wang, Xiao-Ping Zhou, Dan Li|2021|Inorg.Chem.|60|565|doi:10.1021/acs.inorgchem.0c03216
DOI: 10.5517/ccdc.csd.cc220rf9
title: CCDC 1907350: Experimental Crystal Structure Determination

description: Related Article: Rui-Rong Dai, Chong-Wei Ding, Jie-Yi Zhou, Rong-Jia Wei, Xue-Zhi Wang, Xiao-Ping Zhou, Dan Li|2021|Inorg.Chem.|60|565|doi:10.1021/acs.inorgchem.0c03216
DOI: 10.17188/1693225
title: Materials Data on NaCu2(SeO5)2 by Materials Project

description: NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.68–2.82 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.
DOI: 10.17188/1693226
title: Materials Data on Li5Fe3(SbO5)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: 10.17188/1693227
title: Materials Data on Ta6O by Materials Project

description: Ta6O crystallizes in the monoclinic P2/m space group. The structure is zero-dimensional and consists of two Ta6O clusters. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 2.07 Å. In the second Ta site, Ta is bonded in a single-bond geometry to one O atom. The Ta–O bond length is 2.28 Å. O is bonded in an octahedral geometry to six Ta atoms.
DOI: 10.17188/1693228
title: Materials Data on CaLaTaCrO6 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: 10.17188/1693229
title: Materials Data on Ta2VIr by Materials Project

description: Ta2VIr 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 V and four equivalent Ir atoms. All Ta–V bond lengths are 2.75 Å. All Ta–Ir bond lengths are 2.75 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Ir atoms. All V–Ir bond lengths are 3.17 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent V atoms.
DOI: 10.17188/1693230
title: Materials Data on SiIr2 by Materials Project

description: Ir2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.47–2.91 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.93 Å. Si is bonded in a 10-coordinate geometry to ten Ir atoms.
DOI: 10.17188/1693231
title: Materials Data on SmFeO3 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: 10.17188/1693232
title: Materials Data on ZrCl by Materials Project

description: ZrCl crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrCl sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Zr–Cl bond lengths are 2.65 Å. Cl is bonded in a 3-coordinate geometry to three equivalent Zr atoms.
DOI: 10.17188/1693233
title: Materials Data on Re5Si3 by Materials Project

description: Re5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Re sites. In the first Re site, Re is bonded in a 4-coordinate geometry to five Re and six Si atoms. There are a spread of Re–Re bond distances ranging from 2.72–2.98 Å. There are a spread of Re–Si bond distances ranging from 2.48–2.83 Å. In the second Re site, Re is bonded in a 6-coordinate geometry to ten Re and four equivalent Si atoms. Both Re–Re bond lengths are 2.48 Å. All Re–Si bond lengths are 2.60 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Re atoms. In the second Si site, Si is bonded in a distorted q6 geometry to eight equivalent Re and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1693234
title: Materials Data on MnH6(NCl)2 by Materials Project

description: MnH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two MnH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Mn2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing MnN2Cl4 octahedra. Both Mn–N bond lengths are 2.21 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Mn–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1693235
title: Materials Data on C4N3 by Materials Project

description: C(CN)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen dimethylamine molecules and thirty-two hydrogen cyanide molecules.
DOI: 10.5517/ccdc.csd.cc26b5sj
title: CCDC 2035577: Experimental Crystal Structure Determination

description: Related Article: Hosea M. Nelson, Juno C. Siu, Ambarneil Saha, Duilio Cascio, Samantha N. MacMillan, Song-Bai Wu, Chenxi Lu, José A. Rodríguez, K. N. Houk, Song Lin|2021|Org.Lett.|23|454|doi:10.1021/acs.orglett.0c03966
DOI: 10.5517/ccdc.csd.cc265fg9
title: CCDC 2031010: Experimental Crystal Structure Determination

description: Related Article: Hui Liu, Xiaochao Shi|2021|Inorg.Chem.|60|705|doi:10.1021/acs.inorgchem.0c02741
DOI: 10.17188/1693237
title: Materials Data on OF 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: 10.17188/1693238
title: Materials Data on Na2TiSi4H4O13 by Materials Project

description: Na2TiSi4H4O13 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one NaO6 pentagonal pyramid, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent NaO6 pentagonal pyramids and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and four longer (1.96 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with three equivalent SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom.
DOI: 10.5517/ccdc.csd.cc26n4pq
title: CCDC 2045153: Experimental Crystal Structure Determination

description: Related Article: Sherif J. Kaldas, Chieh-Hung Tien, Gabriel dos Passos Gomes, Stephanie Meyer, Martynas Sirvinskas, Hayden Foy, Travis Dudding, Andrei K. Yudin|2021|Org.Lett.|23|324|doi:10.1021/acs.orglett.0c03823
DOI: 10.5517/ccdc.csd.cc26ygvh
title: CCDC 2054117: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.17188/1693239
title: Materials Data on MnSiNi2 by Materials Project

description: Ni2MnSi crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one manganese molecule and one Ni2Si sheet oriented in the (0, 0, 1) direction. In the Ni2Si sheet, Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.37 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.
DOI: 10.5517/ccdc.csd.cc26ygwj
title: CCDC 2054118: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26ygzm
title: CCDC 2054121: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yh3s
title: CCDC 2054125: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yh5v
title: CCDC 2054127: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yh9z
title: CCDC 2054131: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yhh5
title: CCDC 2054137: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.17188/1693241
title: Materials Data on Ba3ZrNb4O15 by Materials Project

description: Ba3ZrNb4O15 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.23 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are a spread of Zr–O bond distances ranging from 2.05–2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five equivalent NbO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–40°. There are a spread of Nb–O bond distances ranging from 1.88–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zr4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.5517/ccdc.csd.cc26yhj6
title: CCDC 2054138: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yhk7
title: CCDC 2054139: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, S.T. Liddle|2021|CSD Communication|||
DOI: 10.17188/1693242
title: Materials Data on SrEuO3 by Materials Project

description: SrEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent EuO6 octahedra. All Sr–O bond lengths are 3.10 Å. Eu is bonded to six equivalent O atoms to form EuO6 octahedra that share corners with six equivalent EuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–O bond lengths are 2.19 Å. O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Eu atoms.
DOI: 10.5517/ccdc.csd.cc26yhl8
title: CCDC 2054140: Experimental Crystal Structure Determination

description: Related Article: W. Clegg|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yj1r
title: CCDC 2054154: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2021|CSD Communication|||
DOI: 10.17188/1693243
title: Materials Data on Eu2Si3Ni8 by Materials Project

description: Eu2Ni8Si3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Eu2+ is bonded in a 1-coordinate geometry to five Si4- atoms. There are a spread of Eu–Si bond distances ranging from 3.08–3.39 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Ni–Si bond lengths are 2.35 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.28–2.59 Å. In the third Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.43 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Eu2+ and eight Ni1+ atoms. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Eu2+ and eight Ni1+ atoms.
DOI: 10.5517/ccdc.csd.cc26yj3t
title: CCDC 2054156: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yp0w
title: CCDC 2054308: Experimental Crystal Structure Determination

description: Related Article: W. Clegg|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yp1x
title: CCDC 2054309: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2021|CSD Communication|||
DOI: 10.17188/1693244
title: Materials Data on Ho(Al5Fe)2 by Materials Project

description: HoFe2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Fe and sixteen Al atoms. All Ho–Fe bond lengths are 3.41 Å. There are a spread of Ho–Al bond distances ranging from 3.11–3.64 Å. Fe is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.71 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.55–2.99 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.81 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Fe, and eight Al atoms. There are one shorter (2.59 Å) and one longer (2.80 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to one Ho, two equivalent Fe, and nine Al atoms to form a mixture of distorted corner and face-sharing AlHoAl9Fe2 cuboctahedra. The Al–Al bond length is 2.70 Å.
DOI: 10.5517/ccdc.csd.cc26yp3z
title: CCDC 2054311: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26yy9f
title: CCDC 2054565: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26z1gq
title: CCDC 2054663: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26z3kw
title: CCDC 2054728: Experimental Crystal Structure Determination

description: Related Article: W. Clegg|2021|CSD Communication|||
DOI: 10.17188/1693246
title: Materials Data on Li2CoNiO4 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: 10.5517/ccdc.csd.cc26z3lx
title: CCDC 2054729: Experimental Crystal Structure Determination

description: Related Article: W. Clegg|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26z1y6
title: CCDC 2054678: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2021|CSD Communication|||
DOI: 10.17188/1693248
title: Materials Data on CoPd3 by Materials Project

description: Pd3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to twelve equivalent Pd atoms to form CoPd12 cuboctahedra that share corners with twelve equivalent CoPd12 cuboctahedra, edges with twenty-four equivalent PdCo4Pd8 cuboctahedra, faces with six equivalent CoPd12 cuboctahedra, and faces with twelve equivalent PdCo4Pd8 cuboctahedra. All Co–Pd bond lengths are 2.74 Å. Pd is bonded to four equivalent Co and eight equivalent Pd atoms to form PdCo4Pd8 cuboctahedra that share corners with twelve equivalent PdCo4Pd8 cuboctahedra, edges with eight equivalent CoPd12 cuboctahedra, edges with sixteen equivalent PdCo4Pd8 cuboctahedra, faces with four equivalent CoPd12 cuboctahedra, and faces with fourteen equivalent PdCo4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.74 Å.
DOI: 10.5517/ccdc.csd.cc26z5cr
title: CCDC 2054784: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2021|CSD Communication|||
DOI: 10.5517/ccdc.csd.cc26zq0y
title: CCDC 2055300: Experimental Crystal Structure Determination

description: Related Article: Frank Fronczek|2021|CSD Communication|||
DOI: 10.17188/1693249
title: Materials Data on Li2VCu(PO4)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