cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744241
title: Materials Data on ZrGaRh2 by Materials Project

description: ZrRh2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRh2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.21 Å. Rh is bonded in a linear geometry to one Zr and one Ga atom. The Rh–Ga bond length is 2.49 Å. Ga is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1744242
title: Materials Data on CoS by Materials Project

description: CoS is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CoS sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.19 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Co2+ atoms.
DOI: 10.17188/1744243
title: Materials Data on MgPbN2 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: 10.17188/1744244
title: Materials Data on La2Sn3 by Materials Project

description: La2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.82 Å. In the second La site, La is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.32–3.85 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.67 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.09–3.39 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six La and two Sn atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.
DOI: 10.17188/1744246
title: Materials Data on CeY(GePt)4 by Materials Project

description: CeY(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.23–3.36 Å. Y is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.23–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.22–3.42 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.52 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.
DOI: 10.17188/1744247
title: Materials Data on Li2Ti(CoO3)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: 10.17188/1744248
title: Materials Data on Li2La(NO3)5 by Materials Project

description: Li2La(NO3)5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.71 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Li1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one La3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one La3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Li1+ and one N5+ atom.
DOI: 10.17188/1744250
title: Materials Data on Fe4O3F5 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: 10.17188/1744251
title: Materials Data on LiMn2OF3 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: 10.17188/1744252
title: Materials Data on Er2NiAs2 by Materials Project

description: Er2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Er–Ni bond lengths are 3.01 Å. There are three shorter (2.88 Å) and three longer (3.01 Å) Er–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent As atoms. All Ni–As bond lengths are 2.35 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Er atoms to form edge-sharing AsEr6 octahedra.
DOI: 10.17188/1744253
title: Materials Data on Cs2TaAgF6 by Materials Project

description: (Cs)2AgTaF6 is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four cesium molecules, two silver molecules, and two TaF6 clusters. In each TaF6 cluster, Ta3+ is bonded in an octahedral geometry to six F1- atoms. All Ta–F bond lengths are 1.93 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta3+ atom.
DOI: 10.17188/1744254
title: Materials Data on Dy3TaO7 by Materials Project

description: Dy3TaO7 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are two shorter (2.28 Å) and four longer (2.29 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.09–2.56 Å. Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.16 Å) and four longer (2.19 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four equivalent ODy3Ta tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing ODy3Ta tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1744255
title: Materials Data on ReCSN2Cl3O2 by Materials Project

description: ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1744256
title: Materials Data on Ba2YInSe5 by Materials Project

description: Ba2YInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.68 Å. Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share edges with two equivalent YSe6 octahedra and edges with two equivalent InSe4 trigonal pyramids. There are a spread of Y–Se bond distances ranging from 2.77–3.10 Å. In3+ is bonded to four Se2- atoms to form InSe4 trigonal pyramids that share corners with two equivalent InSe4 trigonal pyramids and edges with two equivalent YSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.55–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Y3+ atom to form SeBa4Y square pyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with three equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted SeBa3Y2 trigonal bipyramids that share corners with two equivalent SeBa3Y2In octahedra, corners with six SeBa4Y square pyramids, edges with three equivalent SeBa3Y2In octahedra, edges with four SeBa4Y square pyramids, and edges with two equivalent SeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted SeBa3Y2In octahedra that share corners with six SeBa4Y square pyramids, corners with two equivalent SeBa3Y2 trigonal bipyramids, edges with two equivalent SeBa3Y2In octahedra, edges with three equivalent SeBa4Y square pyramids, edges with three equivalent SeBa3Y2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Y2In octahedra, corners with four equivalent SeBa4Y square pyramids, corners with four equivalent SeBa3Y2 trigonal bipyramids, edges with four SeBa4Y square pyramids, an edgeedge with one SeBa3Y2 trigonal bipyramid, and a faceface with one SeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 41–67°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.
DOI: 10.17188/1744257
title: Materials Data on V2SiO4 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: 10.17188/1744258
title: Materials Data on CsCaI3 by Materials Project

description: CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1744259
title: Materials Data on K2GdNb5O15 by Materials Project

description: GdK2Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.70 Å) Gd–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1744260
title: Materials Data on ZnSeO5 by Materials Project

description: ZnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms.
DOI: 10.17188/1744261
title: Materials Data on MgMnZnSiO6 by Materials Project

description: MgMnZnSiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mg–O bond distances ranging from 2.02–2.12 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Zn2+, and one Si4+ atom.
DOI: 10.17188/1744262
title: Materials Data on Tm3Fe2Si3 by Materials Project

description: Tm3Fe2Si3 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 5-coordinate geometry to four equivalent Fe and five Si atoms. All Tm–Fe bond lengths are 3.15 Å. There are four shorter (2.83 Å) and one longer (3.22 Å) Tm–Si bond lengths. In the second Tm site, Tm is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Tm–Fe bond distances ranging from 2.96–3.08 Å. There are a spread of Tm–Si bond distances ranging from 2.91–3.24 Å. Fe is bonded in a 10-coordinate geometry to six Tm and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tm and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Tm, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.79 Å.
DOI: 10.17188/1744263
title: Materials Data on LiMn3O4 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: 10.6084/m9.figshare.13708309
title: Gill et al SHFL Manuscript Data and Figures

description: Compilation of the data in the Gill et al 2021 manuscript
DOI: 10.17188/1744264
title: Materials Data on Tm(FeSn)6 by Materials Project

description: TmFe6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Fe and eight Sn atoms to form distorted TmFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent FeTm2Fe4Sn6 cuboctahedra and faces with six equivalent TmFe12Sn8 hexagonal bipyramids. All Tm–Fe bond lengths are 3.48 Å. There are two shorter (3.00 Å) and six longer (3.12 Å) Tm–Sn bond lengths. Fe is bonded to two equivalent Tm, four equivalent Fe, and six Sn atoms to form distorted FeTm2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent FeTm2Fe4Sn6 cuboctahedra, edges with seven equivalent FeTm2Fe4Sn6 cuboctahedra, faces with nine equivalent FeTm2Fe4Sn6 cuboctahedra, and faces with four equivalent TmFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.69–2.82 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.91 Å.