cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699274
title: Materials Data on Lu4Ge8Ru by Materials Project

description: Lu4RuGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.88–3.22 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.94–3.10 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ge atoms. All Lu–Ru bond lengths are 3.18 Å. There are a spread of Lu–Ge bond distances ranging from 3.05–3.44 Å. In the fourth Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.97–3.26 Å. Ru is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are three shorter (2.42 Å) and two longer (2.46 Å) Ru–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Lu, one Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Lu and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Lu and two equivalent Ru atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.87 Å. In the seventh Ge site, Ge is bonded in a distorted rectangular see-saw-like geometry to four Lu and two equivalent Ru atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Lu and four equivalent Ge atoms.
DOI: 10.17188/1699275
title: Materials Data on Na5H7(Se2O9)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: 10.17188/1699276
title: Materials Data on SrSi3Au by Materials Project

description: SrAuSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing SrSi12 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.38 Å) Sr–Si bond lengths. Au2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Au–Si bond lengths are 2.54 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Au2+ atom. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Sr2+ and two equivalent Au2+ atoms.
DOI: 10.17188/1699277
title: Materials Data on VCu12As3S16 by Materials Project

description: VCu12As3S16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with six CuS4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.22 Å) V–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent AsS4 tetrahedra, corners with nine CuS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with seven CuS4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.29 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one VS4 tetrahedra, corners with three equivalent AsS4 tetrahedra, and corners with nine CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with eleven CuS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.29 Å) As–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with eight SCu3As tetrahedra and corners with two equivalent SVCu4 trigonal bipyramids. In the second S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with eight SCu3As tetrahedra and corners with two equivalent SVCu4 trigonal bipyramids. In the third S2- site, S2- is bonded to three Cu1+ and one As5+ atom to form SCu3As tetrahedra that share corners with six SCu3As tetrahedra and corners with three equivalent SVCu4 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one As5+ atom. In the fifth S2- site, S2- is bonded to one V5+ and three equivalent Cu1+ atoms to form distorted SVCu3 tetrahedra that share corners with six SCu3As tetrahedra and edges with three equivalent SVCu4 trigonal bipyramids. In the sixth S2- site, S2- is bonded to one V5+ and four Cu1+ atoms to form distorted SVCu4 trigonal bipyramids that share corners with seven SCu3As tetrahedra, an edgeedge with one SVCu3 tetrahedra, and edges with two equivalent SVCu4 trigonal bipyramids.
DOI: 10.17188/1699278
title: Materials Data on AlV9Au2 by Materials Project

description: V9Au2Al crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are a spread of V–V bond distances ranging from 2.40–2.99 Å. Both V–Au bond lengths are 2.71 Å. Both V–Al bond lengths are 2.71 Å. In the second V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are one shorter (2.48 Å) and four longer (2.99 Å) V–V bond lengths. Both V–Au bond lengths are 2.72 Å. Both V–Al bond lengths are 2.72 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Au atoms. The V–V bond length is 2.33 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) V–Au bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to four V, three Au, and one Al atom. There are a spread of V–V bond distances ranging from 2.41–2.92 Å. There are two shorter (2.72 Å) and one longer (2.76 Å) V–Au bond lengths. The V–Al bond length is 2.67 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to six V, two equivalent Au, and two equivalent Al atoms. There are a spread of V–V bond distances ranging from 2.39–2.96 Å. Both V–Au bond lengths are 2.72 Å. Both V–Al bond lengths are 2.69 Å. In the sixth V site, V is bonded in a 2-coordinate geometry to ten V, two Au, and two equivalent Al atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) V–V bond lengths. There are one shorter (2.72 Å) and one longer (2.73 Å) V–Au bond lengths. Both V–Al bond lengths are 2.70 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Au atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) V–V bond lengths. There are two shorter (2.70 Å) and two longer (2.72 Å) V–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent AuV12 cuboctahedra, and faces with eight equivalent AuV12 cuboctahedra. In the second Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with six AuV12 cuboctahedra, faces with four equivalent AuV12 cuboctahedra, and faces with four equivalent AlV12 cuboctahedra. In the third Au site, Au is bonded to twelve V atoms to form AuV12 cuboctahedra that share edges with six AuV12 cuboctahedra and faces with eight equivalent AlV12 cuboctahedra. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share an edgeedge with one AuV12 cuboctahedra, edges with five equivalent AlV12 cuboctahedra, and faces with eight AuV12 cuboctahedra.
DOI: 10.17188/1699279
title: Materials Data on TiV3O8 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: 10.17188/1699280
title: Materials Data on YbSnHg by Materials Project

description: YbHgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Sn atoms. There are three shorter (3.17 Å) and three longer (3.70 Å) Yb–Hg bond lengths. There are three shorter (3.26 Å) and three longer (3.58 Å) Yb–Sn bond lengths. Hg is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Sn atoms. There are three shorter (2.92 Å) and one longer (3.09 Å) Hg–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Hg atoms.
DOI: 10.17188/1699282
title: Materials Data on Tm2Al2Fe15 by Materials Project

description: Tm2Fe15Al2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.20 Å. Both Tm–Al bond lengths are 2.96 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. The Fe–Al bond length is 2.61 Å. In the second Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Al bond length is 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-two FeTm3AlFe8 cuboctahedra, edges with ten FeTm2Al2Fe8 cuboctahedra, and faces with eighteen FeTm3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeTm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fifth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the sixth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.81 Å. In the seventh Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 6-coordinate geometry to one Tm, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.
DOI: 10.17188/1699283
title: Materials Data on Zr2Si7Ni3 by Materials Project

description: Zr2Ni3Si7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 12-coordinate geometry to twelve Si+1.71- atoms. There are a spread of Zr–Si bond distances ranging from 2.89–3.13 Å. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are four shorter (2.96 Å) and four longer (2.98 Å) Zr–Si bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four Si+1.71- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.31 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are four shorter (2.22 Å) and one longer (2.26 Å) Ni–Si bond lengths. There are five inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to two equivalent Zr3+ and seven Si+1.71- atoms. There are three shorter (2.37 Å) and four longer (2.77 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to two equivalent Zr3+, two equivalent Ni2+, and five Si+1.71- atoms. All Si–Si bond lengths are 2.77 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent Zr3+ and five Si+1.71- atoms. The Si–Si bond length is 2.30 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent Zr3+ and five Ni2+ atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent Zr3+, four equivalent Ni2+, and one Si+1.71- atom.
DOI: 10.17188/1699284
title: Materials Data on SrCa7Ti3Mn5O22 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: 10.17188/1699285
title: Materials Data on CsAuO3 by Materials Project

description: CsAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Cs–O bond lengths are 3.03 Å. Au5+ is bonded to six equivalent O2- atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.14 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Au5+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1699286
title: Materials Data on Ni6SnSe2 by Materials Project

description: Ni6SnSe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, faces with four equivalent NiNi8Sn4 cuboctahedra, and faces with four equivalent SnNi12 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.65 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Sn, and two equivalent Se atoms. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Se bond lengths are 2.43 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Sn, and two equivalent Se atoms. Both Ni–Sn bond lengths are 2.66 Å. Both Ni–Se bond lengths are 2.33 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to five Se atoms. There are one shorter (2.31 Å) and four longer (2.63 Å) Ni–Se bond lengths. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, faces with four equivalent NiNi8Sn4 cuboctahedra, and faces with four equivalent SnNi12 cuboctahedra. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms.
DOI: 10.17188/1699287
title: Materials Data on Mg2TeS by Materials Project

description: Mg2TeS is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to one Te2- and three equivalent S2- atoms to form corner-sharing MgTeS3 tetrahedra. The Mg–Te bond length is 2.81 Å. All Mg–S bond lengths are 2.58 Å. In the second Mg2+ site, Mg2+ is bonded to three equivalent Te2- and one S2- atom to form corner-sharing MgTe3S tetrahedra. All Mg–Te bond lengths are 2.74 Å. The Mg–S bond length is 2.47 Å. Te2- is bonded to four Mg2+ atoms to form TeMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra. S2- is bonded to four Mg2+ atoms to form SMg4 tetrahedra that share corners with six equivalent TeMg4 tetrahedra and corners with six equivalent SMg4 tetrahedra.
DOI: 10.17188/1699288
title: Materials Data on MgCoCu3Se4 by Materials Project

description: MgCoCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Co–Se bond lengths are 2.40 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CoSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Mg2+, one Co2+, and three equivalent Cu+1.33+ atoms.
DOI: 10.17188/1699289
title: Materials Data on Sm4EuS5 by Materials Project

description: EuSm4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with six equivalent EuS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–S bond lengths are 2.89 Å. There are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with three equivalent EuS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent EuS6 octahedra, and edges with nine SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.86 Å) Sm–S bond lengths. In the second Sm2+ site, Sm2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.82 Å) and three longer (2.87 Å) Sm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Eu2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm3Eu3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded to six Sm2+ atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1699290
title: Materials Data on Sm3Zn11 by Materials Project

description: Sm3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.09–3.55 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Zn atoms. There are a spread of Sm–Zn bond distances ranging from 3.09–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Sm and eight Zn atoms to form face-sharing ZnSm4Zn8 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four Sm and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSm4Zn8 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Sm and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.73 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Sm and six Zn atoms.