cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262860
title: Materials Data on BaV13O18 by Materials Project

description: BaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twenty-four VO6 octahedra and faces with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are six shorter (3.14 Å) and six longer (3.24 Å) Ba–O bond lengths. There are three inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the second V+2.62+ site, V+2.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four VO6 octahedra, edges with eight VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of V–O bond distances ranging from 2.07–2.24 Å. In the third V+2.62+ site, V+2.62+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent VO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All V–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.62+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.62+ atoms.
DOI: 10.17188/1262862
title: Materials Data on Cs3O by Materials Project

description: Cs3O is Bismuth triodide-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one Cs3O ribbon oriented in the (0, 0, 1) direction. Cs is bonded in an L-shaped geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.90 Å. O is bonded to six equivalent Cs atoms to form face-sharing OCs6 octahedra.
DOI: 10.17188/1262863
title: Materials Data on KY(WO4)2 by Materials Project

description: KY(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.07 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.31 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.83–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Y3+, and two equivalent W6+ atoms.
DOI: 10.17188/1262865
title: Materials Data on Cs2Pd3S4 by Materials Project

description: Cs2Pd3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.81 Å. There are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.37 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pd2+ atoms.
DOI: 10.17188/1262866
title: Materials Data on CsSbO2 by Materials Project

description: CsSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.51 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.20 Å) Sb–O bond lengths. O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1262867
title: Materials Data on Zr2Si4Ru3 by Materials Project

description: Zr2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.71–2.94 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–3.31 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.46 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 octahedra. There are a spread of Ru–Si bond distances ranging from 2.38–2.64 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ru–Si bond distances ranging from 2.46–2.69 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Zr4+, four Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, four Ru+2.67+, and two Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms.
DOI: 10.17188/1262869
title: Materials Data on Ce3S2O3 by Materials Project

description: Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.
DOI: 10.17188/1262870
title: Materials Data on GdTiO3 by Materials Project

description: GdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.72 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OGd2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1262871
title: Materials Data on ZnAsHPbO5 by Materials Project

description: ZnPbAsHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.78 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There is one shorter (1.72 Å) and three longer (1.74 Å) As–O bond length. 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 distorted single-bond geometry to two equivalent Zn2+, one Pb2+, and one H1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zn2+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom.
DOI: 10.17188/1262872
title: Materials Data on CeAgSb2 by Materials Project

description: CeAgSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.24 Å) and four longer (3.31 Å) Ce–Sb bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Ag1+ and four equivalent Sb2- atoms. All Ag–Ag bond lengths are 3.12 Å. All Ag–Sb bond lengths are 2.92 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1262873
title: Materials Data on FeCuO2 by Materials Project

description: CuFeO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu tetrahedra.
DOI: 10.17188/1262874
title: Materials Data on CsGaSe3 by Materials Project

description: CsGaSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.35 Å. Ga3+ is bonded to four Se+1.33- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ga3+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the third Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Ga3+ atom.
DOI: 10.17188/1262876
title: Materials Data on CuPH6NO5 by Materials Project

description: CuPH2O5NH4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two ammonium molecules and one CuPH2O5 sheet oriented in the (0, 0, 1) direction. In the CuPH2O5 sheet, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cu–O bond distances ranging from 2.01–2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms.
DOI: 10.17188/1262877
title: Materials Data on Pb3SeO5 by Materials Project

description: Pb3SeO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Pb3SeO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.77 Å. Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and one Se2- atom.
DOI: 10.17188/1262878
title: Materials Data on Sr2CuWO6 by Materials Project

description: Sr2CuWO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.74 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are four shorter (2.00 Å) and two longer (2.40 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1262882
title: Materials Data on Sc2CrB6 by Materials Project

description: Sc2CrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to fourteen B1- atoms. There are a spread of Sc–B bond distances ranging from 2.59–2.70 Å. In the second Sc2+ site, Sc2+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing ScB12 cuboctahedra. There are a spread of Sc–B bond distances ranging from 2.44–2.47 Å. Cr2+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Cr–B bond distances ranging from 2.24–2.28 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to six Sc2+ and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Sc2+, two equivalent Cr2+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.80 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. There is one shorter (1.71 Å) and one longer (1.75 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms. The B–B bond length is 1.79 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Sc2+, two equivalent Cr2+, and three B1- atoms.
DOI: 10.17188/1262883
title: Materials Data on BaZnPb by Materials Project

description: BaZnPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Zn and six equivalent Pb atoms to form a mixture of edge and face-sharing BaZn6Pb6 cuboctahedra. All Ba–Zn bond lengths are 3.75 Å. All Ba–Pb bond lengths are 3.75 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Pb atoms. All Zn–Pb bond lengths are 2.82 Å. Pb is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Zn atoms.
DOI: 10.17188/1262884
title: Materials Data on Ce(GeIr)2 by Materials Project

description: CeIr2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.24 Å) and four longer (3.38 Å) Ce–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.28 Å) Ce–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.52 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ir atoms.
DOI: 10.17188/1262885
title: Materials Data on Zr5AlSn3 by Materials Project

description: Zr5AlSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.09 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sn5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1262886
title: Materials Data on UCo5 by Materials Project

description: UCo5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to fifteen Co atoms. There are a spread of U–Co bond distances ranging from 2.77–2.97 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.74 Å) and twelve longer (3.12 Å) U–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded to four U and eight Co atoms to form a mixture of distorted corner, edge, and face-sharing CoU4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.97 Å. In the second Co site, Co is bonded to two equivalent U and ten Co atoms to form a mixture of corner, edge, and face-sharing CoU2Co10 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.68 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU4Co8 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with nineteen CoU4Co8 cuboctahedra. All Co–Co bond lengths are 2.82 Å. In the fourth Co site, Co is bonded to three equivalent U and nine Co atoms to form distorted CoU3Co9 cuboctahedra that share corners with eighteen CoU4Co8 cuboctahedra, edges with six equivalent CoU3Co9 cuboctahedra, and faces with twenty-two CoU4Co8 cuboctahedra. All Co–Co bond lengths are 2.74 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to three equivalent U and thirteen Co atoms. The Co–Co bond length is 2.52 Å.
DOI: 10.17188/1262887
title: Materials Data on Ce3(SiNi3)2 by Materials Project

description: Ce3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.80 Å) and four longer (3.03 Å) Ce–Ni bond lengths. All Ce–Si bond lengths are 3.13 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ce, six equivalent Ni, and two equivalent Si atoms. There are four shorter (2.55 Å) and two longer (2.85 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to six equivalent Ce and six equivalent Ni atoms to form a mixture of corner and face-sharing SiCe6Ni6 cuboctahedra.