cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307896
title: Materials Data on LiUO3 by Materials Project

description: LiUO3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.00 Å) and three longer (2.72 Å) Li–O bond lengths. U5+ is bonded to six equivalent O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.16 Å) and three longer (2.17 Å) U–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent U5+ atoms.
DOI: 10.17188/1307897
title: Materials Data on Mo3Os by Materials Project

description: Mo3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Os atoms. Both Mo–Mo bond lengths are 2.50 Å. All Mo–Os bond lengths are 2.80 Å. Os is bonded to twelve equivalent Mo atoms to form a mixture of face and edge-sharing OsMo12 cuboctahedra.
DOI: 10.17188/1307898
title: Materials Data on Ba4Sb2O9 by Materials Project

description: Ba4Sb2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.86 Å) and six longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.61 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent SbO6 octahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Ba–O bond lengths. Sb5+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one SbO6 octahedra. There are three shorter (1.94 Å) and three longer (2.15 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and face-sharing OBa4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°.
DOI: 10.17188/1307899
title: Materials Data on KRuF6 by Materials Project

description: KRuF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent RuF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are six shorter (2.93 Å) and six longer (3.07 Å) K–F bond lengths. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All Ru–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Ru5+ atom.
DOI: 10.17188/1307900
title: Materials Data on RbRuF6 by Materials Project

description: RbRuF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RuF6 octahedra, edges with six equivalent RbF12 cuboctahedra, and faces with two equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (3.04 Å) and six longer (3.19 Å) Rb–F bond lengths. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with two equivalent RbF12 cuboctahedra. All Ru–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ru5+ atom.
DOI: 10.17188/1307901
title: Materials Data on CsRuF6 by Materials Project

description: CsRuF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent RuF6 octahedra, edges with six equivalent CsF12 cuboctahedra, and faces with two equivalent RuF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are six shorter (3.18 Å) and six longer (3.36 Å) Cs–F bond lengths. Ru5+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with two equivalent CsF12 cuboctahedra. All Ru–F bond lengths are 1.90 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ru5+ atom.
DOI: 10.17188/1307902
title: Materials Data on AlCuSe2 by Materials Project

description: CuAlSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SeAl2Cu2 tetrahedra.
DOI: 10.17188/1307903
title: Materials Data on AlCuTe2 by Materials Project

description: CuAlTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent AlTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent AlTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing TeAl2Cu2 tetrahedra.
DOI: 10.17188/1307904
title: Materials Data on K2RhF6 by Materials Project

description: K2RhF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent KF12 cuboctahedra, corners with three equivalent RhF6 octahedra, faces with eight equivalent KF12 cuboctahedra, and faces with three equivalent RhF6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of K–F bond distances ranging from 2.89–3.01 Å. Rh4+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with six equivalent KF12 cuboctahedra. All Rh–F bond lengths are 1.95 Å. F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Rh4+ atom.
DOI: 10.17188/1307905
title: Materials Data on AlO by Materials Project

description: AlO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Al is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 2.24 Å. O is bonded to six equivalent Al atoms to form a mixture of edge and corner-sharing OAl6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307906
title: Materials Data on PuF3 by Materials Project

description: PuF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Pu–F bond distances ranging from 2.36–2.69 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pu3+ atoms.
DOI: 10.17188/1307907
title: Materials Data on B4C by Materials Project

description: B4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to two equivalent B and one C atom. There is one shorter (1.57 Å) and one longer (1.90 Å) B–B bond length. The B–C bond length is 1.61 Å. In the second B site, B is bonded in a 4-coordinate geometry to four B atoms. Both B–B bond lengths are 1.65 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two equivalent C atoms. Both C–C bond lengths are 1.38 Å. In the second C site, C is bonded to three equivalent B and one C atom to form distorted corner-sharing CB3C tetrahedra.
DOI: 10.17188/1307908
title: Materials Data on AlF3 by Materials Project

description: AlF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.82 Å. F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1307910
title: Materials Data on V5P3N by Materials Project

description: V5P3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to five equivalent P3- and two equivalent N3- atoms. There are a spread of V–P bond distances ranging from 2.41–2.83 Å. Both V–N bond lengths are 2.04 Å. In the second V+2.40+ site, V+2.40+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing VP6 octahedra. The corner-sharing octahedral tilt angles are 31°. All V–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to nine V+2.40+ atoms. N3- is bonded to six equivalent V+2.40+ atoms to form face-sharing NV6 octahedra.
DOI: 10.17188/1307911
title: Materials Data on Ta4N5 by Materials Project

description: Ta4N5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ta+3.75+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–N bond distances ranging from 2.09–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Ta+3.75+ atoms. In the second N3- site, N3- is bonded to five equivalent Ta+3.75+ atoms to form a mixture of corner and edge-sharing NTa5 square pyramids.
DOI: 10.17188/1307912
title: Materials Data on YCo by Materials Project

description: YCo crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Co atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.08 Å. Co is bonded in a 9-coordinate geometry to seven equivalent Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.26 Å.
DOI: 10.17188/1307913
title: Materials Data on NaSc(GeO3)2 by Materials Project

description: NaScGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.01 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.23 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Sc3+, and one Ge4+ atom.
DOI: 10.17188/1307914
title: Materials Data on Ca(BO2)2 by Materials Project

description: CaB2O4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.
DOI: 10.17188/1307915
title: Materials Data on Ti3O5 by Materials Project

description: Ti3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the third O2- site, O2- is bonded to four Ti+3.33+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1307916
title: Materials Data on PuO by Materials Project

description: PuO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded to six equivalent O atoms to form a mixture of corner and edge-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.49 Å. O is bonded to six equivalent Pu atoms to form a mixture of corner and edge-sharing OPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307917
title: Materials Data on NpTe by Materials Project

description: NpTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np is bonded to six equivalent Te atoms to form a mixture of corner and edge-sharing NpTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–Te bond lengths are 3.11 Å. Te is bonded to six equivalent Np atoms to form a mixture of corner and edge-sharing TeNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307918
title: Materials Data on AsPd2 by Materials Project

description: Pd2As crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–2.90 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.67 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd and four As atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.52–2.71 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to five Pd and five As atoms. There are a spread of Pd–As bond distances ranging from 2.58–2.85 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four equivalent As atoms. There are two shorter (2.60 Å) and two longer (2.73 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1307919
title: Materials Data on TaSnO3 by Materials Project

description: SnTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one TaO3 framework. In the TaO3 framework, Ta4+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. O2- is bonded in a linear geometry to two equivalent Ta4+ atoms.
DOI: 10.17188/1307920
title: Materials Data on B5W2 by Materials Project

description: W2B5 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of W–B bond distances ranging from 2.33–2.64 Å. There are three inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded to six equivalent W+4.50+ and six equivalent B+1.80- atoms to form distorted face-sharing BB6W6 cuboctahedra. All B–B bond lengths are 1.83 Å. In the second B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent W+4.50+ and six B+1.80- atoms. All B–B bond lengths are 1.96 Å. In the third B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.79 Å.
DOI: 10.17188/1307921
title: Materials Data on Na2SnF6 by Materials Project

description: Na2SnF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent SnF6 octahedra, an edgeedge with one NaF6 octahedra, and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Na–F bond distances ranging from 2.30–2.39 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with eight equivalent NaF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. All Sn–F bond lengths are 2.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Sn4+ atom.
DOI: 10.17188/1307922
title: Materials Data on NaNb6O15F by Materials Project

description: NaNb6O15F crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.78 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.93–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO5F2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Nb–O bond distances ranging from 1.98–2.05 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and two equivalent F1- atoms to form NbO5F2 pentagonal bipyramids that share corners with two equivalent NbO5F2 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.04–2.07 Å. Both Nb–F bond lengths are 1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Nb5+ atoms to form distorted corner-sharing ONa2Nb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. F1- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1307923
title: Materials Data on ThCo5 by Materials Project

description: ThCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.19 Å) Th–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTh3Co9 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.85 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoTh3Co9 cuboctahedra, edges with ten equivalent CoTh4Co8 cuboctahedra, and faces with twenty-two CoTh3Co9 cuboctahedra. All Co–Co bond lengths are 2.47 Å.
DOI: 10.17188/1307924
title: Materials Data on Ba2Cd by Materials Project

description: CdBa2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CdBa2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 4-coordinate geometry to four equivalent Cd atoms. All Ba–Cd bond lengths are 3.67 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1307925
title: Materials Data on Au by Materials Project

description: Au is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Au atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. All Au–Au bond lengths are 2.95 Å.