cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715630
title: Materials Data on LaNi3Rh2 by Materials Project

description: LaRh2Ni3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eight equivalent Rh and ten Ni atoms. All La–Rh bond lengths are 3.27 Å. There are a spread of La–Ni bond distances ranging from 3.00–3.35 Å. Rh is bonded to four equivalent La, two equivalent Rh, and six Ni atoms to form distorted RhLa4Ni6Rh2 cuboctahedra that share corners with four equivalent NiLa4Ni4Rh4 cuboctahedra, corners with twelve equivalent RhLa4Ni6Rh2 cuboctahedra, edges with four equivalent NiLa4Ni4Rh4 cuboctahedra, edges with six equivalent RhLa4Ni6Rh2 cuboctahedra, faces with four equivalent NiLa4Ni4Rh4 cuboctahedra, and faces with six equivalent RhLa4Ni6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.66 Å. All Rh–Ni bond lengths are 2.56 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, four equivalent Rh, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent La, four equivalent Rh, and four equivalent Ni atoms to form distorted NiLa4Ni4Rh4 cuboctahedra that share corners with eight equivalent RhLa4Ni6Rh2 cuboctahedra, corners with eight equivalent NiLa4Ni4Rh4 cuboctahedra, edges with two equivalent NiLa4Ni4Rh4 cuboctahedra, edges with eight equivalent RhLa4Ni6Rh2 cuboctahedra, faces with two equivalent NiLa4Ni4Rh4 cuboctahedra, and faces with eight equivalent RhLa4Ni6Rh2 cuboctahedra.
DOI: 10.17188/1715631
title: Materials Data on CdH8(NO5)2 by Materials Project

description: CdH4(NO5)2(H2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen dihydrogen molecules and eight CdH4(NO5)2 clusters. In each CdH4(NO5)2 cluster, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.81 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.50 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one O2- atom. The O–O bond length is 1.38 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cd2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one O2- atom.
DOI: 10.17188/1715632
title: Materials Data on Ba3GeS5 by Materials Project

description: Ba3GeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.08–3.51 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.21 Å) and one longer (2.23 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ba2+ atoms to form distorted corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom.
DOI: 10.17188/1715633
title: Materials Data on Hg2MoO4 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: 10.17188/1715634
title: Materials Data on Cs3Ho2Br9 by Materials Project

description: Cs3Ho2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent HoBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent HoBr6 octahedra. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of Cs–Br bond distances ranging from 3.98–4.16 Å. Ho3+ is bonded to six Br1- atoms to form HoBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one HoBr6 octahedra. There are three shorter (2.71 Å) and three longer (2.91 Å) Ho–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ho3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1715635
title: Materials Data on Na3CrO6 by Materials Project

description: NaNa2CrO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2CrO4 sheet oriented in the (0, 0, 1) direction. In the Na2CrO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.17 Å. Cr is bonded in a square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 1.98 Å. O is bonded in a 2-coordinate geometry to one Na, one Cr, and one O atom. The O–O bond length is 1.50 Å.
DOI: 10.17188/1715637
title: Materials Data on Ag2C4I3N by Materials Project

description: Ag2CI3C3N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aziridine, 1-methyl- molecules and two Ag2CI3 ribbons oriented in the (1, 0, 0) direction. In each Ag2CI3 ribbon, Ag1+ is bonded in a 6-coordinate geometry to two equivalent Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.75–3.76 Å. C1+ is bonded in a single-bond geometry to one I1- atom. The C–I bond length is 2.05 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one C1+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms.
DOI: 10.17188/1715639
title: Materials Data on CrRe5B2 by Materials Project

description: CrRe5B2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two CrRe5B2 sheets oriented in the (0, 1, 0) direction. Cr is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Cr–B bond lengths are 2.15 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.27 Å) and one longer (2.57 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.41 Å) Re–B bond lengths. In the third Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to two equivalent Cr and six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to eight Re atoms.
DOI: 10.17188/1715640
title: Materials Data on LiFePCO7 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: 10.17188/1715641
title: Materials Data on ThV2PbO8 by Materials Project

description: ThV2PbO8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.48 Å) Th–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share edges with two equivalent PbO8 hexagonal bipyramids. All V–O bond lengths are 1.75 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent VO4 tetrahedra and edges with two equivalent VO4 tetrahedra. There are four shorter (2.52 Å) and four longer (2.65 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one V5+, and one Pb2+ atom.
DOI: 10.17188/1715642
title: Materials Data on Tl4Si5O12 by Materials Project

description: Tl4Si5O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.69 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tl1+ and one Si4+ atom.
DOI: 10.17188/1715643
title: Materials Data on Li2Mn(SO4)2 by Materials Project

description: Li2Mn(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with three equivalent SO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO5 square pyramids, corners with six equivalent SO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom.
DOI: 10.17188/1715644
title: Materials Data on NbSI by Materials Project

description: NbSI crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb3+ is bonded to three equivalent S2- and three equivalent I1- atoms to form distorted edge-sharing NbS3I3 octahedra. All Nb–S bond lengths are 2.43 Å. All Nb–I bond lengths are 3.03 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.
DOI: 10.17188/1715645
title: Materials Data on Ce2FeSn4 by Materials Project

description: Ce2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to one Fe and ten Sn atoms. The Ce–Fe bond length is 3.35 Å. There are a spread of Ce–Sn bond distances ranging from 3.23–3.38 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Ce–Fe bond lengths are 3.58 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.74 Å. Fe is bonded in a 5-coordinate geometry to five Ce and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.49–2.53 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce and two equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to four Ce and two equivalent Fe atoms.
DOI: 10.17188/1715646
title: Materials Data on LaMgFeAgO6 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: 10.17188/1715647
title: Materials Data on Ba2AgPd by Materials Project

description: Ba2PdAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2PdAg ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Pd and one Ag atom. The Ba–Pd bond length is 2.85 Å. The Ba–Ag bond length is 3.33 Å. Pd is bonded in a linear geometry to two equivalent Ba atoms. Ag is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1715648
title: Materials Data on ThAg3 by Materials Project

description: ThAg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ag atoms to form a mixture of corner and face-sharing ThAg12 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.29 Å) Th–Ag bond lengths. Ag is bonded in a 4-coordinate geometry to four equivalent Th and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.98 Å.
DOI: 10.17188/1715649
title: Materials Data on Fe3Si2O9 by Materials Project

description: (FeO2)3Fe3(SiO3)4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3(SiO3)4 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Fe3(SiO3)4 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.96 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.62 Å) and one longer (1.69 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the FeO2 sheet, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are four shorter (1.95 Å) and two longer (2.11 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.
DOI: 10.17188/1715650
title: Materials Data on LiVSi3O8 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: 10.17188/1715651
title: Materials Data on Fe3(P2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1715652
title: Materials Data on B5TeH5C by Materials Project

description: (BH)2B3CH3Te crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules and two B3CH3Te clusters. In each B3CH3Te cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.60+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.60+ atom. Both B–C bond lengths are 1.71 Å. The B–H bond length is 1.18 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.60+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+, one C4-, and one Te2- atom. The C–C bond length is 1.69 Å. The C–Te bond length is 2.19 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+, one C4-, and one Te2- atom. The C–Te bond length is 2.19 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a single-bond geometry to one C4- atom. In the second Te2- site, Te2- is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1715653
title: Materials Data on CdAg by Materials Project

description: AgCd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Ag and six equivalent Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with twelve AgCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve equivalent CdCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with twelve equivalent CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. In the third Ag site, Ag is bonded to six equivalent Ag and six Cd atoms to form AgCd6Ag6 cuboctahedra that share corners with five equivalent CdCd10Ag6 cuboctahedra, corners with twelve AgCd6Ag6 cuboctahedra, edges with ten CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, faces with six equivalent AgCd6Ag6 cuboctahedra, and faces with fifteen CdCd6Ag6 cuboctahedra. All Ag–Ag bond lengths are 3.06 Å. All Ag–Cd bond lengths are 3.01 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Ag and six equivalent Cd atoms to form CdCd6Ag6 cuboctahedra that share corners with twelve CdCd6Ag6 cuboctahedra, edges with twelve AgCd6Ag6 cuboctahedra, edges with twelve CdCd6Ag6 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with twelve AgCd6Ag6 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å. In the second Cd site, Cd is bonded to six Ag and ten equivalent Cd atoms to form CdCd10Ag6 cuboctahedra that share corners with ten AgCd6Ag6 cuboctahedra, corners with twelve CdCd6Ag6 cuboctahedra, edges with eight AgCd6Ag6 cuboctahedra, edges with sixteen CdCd6Ag6 cuboctahedra, faces with sixteen equivalent CdCd10Ag6 cuboctahedra, and faces with eighteen AgCd6Ag6 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.06–6.11 Å.