cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751853
title: Materials Data on MgTi by Materials Project

description: MgTi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with four TiMg6Ti6 cuboctahedra, and faces with eight MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.30 Å. There are a spread of Mg–Ti bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight equivalent TiMg6Ti6 cuboctahedra, corners with ten MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.22 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.94 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight equivalent MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are two shorter (2.76 Å) and two longer (3.13 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. There are one shorter (2.66 Å) and one longer (3.55 Å) Ti–Ti bond lengths.
DOI: 10.17188/1751854
title: Materials Data on INO4 by Materials Project

description: NO4I is Iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four ammonia molecules and four IO4 clusters. In each IO4 cluster, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms.
DOI: 10.17188/1751855
title: Materials Data on CsPSO2 by Materials Project

description: CsPSO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to four S2- and three O2- atoms. There are a spread of Cs–S bond distances ranging from 3.69–3.74 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four S2- and four O2- atoms. There are a spread of Cs–S bond distances ranging from 3.80–4.16 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There is one shorter (1.50 Å) and two longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom.
DOI: 10.17188/1751856
title: Materials Data on Na5(WO3)13 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: 10.17188/1751857
title: Materials Data on NaMg2Cd by Materials Project

description: NaMg2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMg2Cd ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Mg atoms. Both Na–Mg bond lengths are 3.18 Å. Mg is bonded in a linear geometry to one Na and one Cd atom. The Mg–Cd bond length is 3.07 Å. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1751858
title: Materials Data on KLi4CrO5 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: 10.17188/1751859
title: Materials Data on Er15Si9C by Materials Project

description: Er15Si9C crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.98–3.04 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to four Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.93–3.15 Å. The Er–C bond length is 2.44 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.93–3.64 Å. The Er–C bond length is 2.44 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. C is bonded in an octahedral geometry to six Er atoms.
DOI: 10.17188/1751860
title: Materials Data on Li2Fe2(CO3)3 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: 10.17188/1751861
title: Materials Data on Dy2Mn12Ga5 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: 10.17188/1751862
title: Materials Data on Zr3TaFe8 by Materials Project

description: Zr3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.03 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. The Zr–Ta bond length is 3.00 Å. There are nine shorter (2.90 Å) and three longer (2.94 Å) Zr–Fe bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Zr–Ta bond lengths are 3.01 Å. There are three shorter (2.85 Å) and nine longer (2.89 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.87–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr4Ta2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr5TaFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra.
DOI: 10.17188/1751864
title: Materials Data on K4CoP6O25 by Materials Project

description: K4P6O19CoO6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional and consists of four cobalt;hexahydrate molecules and one K4P6O19 framework. In the K4P6O19 framework, there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form KO6 octahedra that share a cornercorner with one KO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms.
DOI: 10.17188/1751865
title: Materials Data on MgCr(SiO3)2 by Materials Project

description: MgCr(SiO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.22 Å. Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.20 Å) Cr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Cr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Cr2+, and one Si4+ atom.
DOI: 10.17188/1751866
title: Materials Data on MnAgN 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: 10.17188/1751867
title: Materials Data on Yb2CuTe2(SO7)2 by Materials Project

description: Yb2CuTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one YbO7 pentagonal bipyramid. There are a spread of Yb–O bond distances ranging from 2.32–2.62 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.88–2.37 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb3+ and one Te4+ atom.
DOI: 10.17188/1751868
title: Materials Data on Li3MnPCO7 by Materials Project

description: Li3MnCO3PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.39 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom.
DOI: 10.17188/1751869
title: Materials Data on Cs2AgBiI6 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: 10.17188/1751870
title: Materials Data on Li5FeO3F 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: 10.17188/1751871
title: Materials Data on SrPr(CoO3)2 by Materials Project

description: SrPr(CoO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.04 Å. Pr3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.91 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Co–O bond distances ranging from 1.87–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two Co+3.50+ atoms.
DOI: 10.17188/1751872
title: Materials Data on SmUN2 by Materials Project

description: USmN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded to six N3- atoms to form UN6 octahedra that share corners with six equivalent UN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight equivalent SmN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) U–N bond lengths. Sm3+ is bonded to six N3- atoms to form SmN6 octahedra that share corners with six equivalent SmN6 octahedra, edges with four equivalent SmN6 octahedra, and edges with eight equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.48 Å) Sm–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent U3+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing NSm2U4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to two equivalent U3+ and four equivalent Sm3+ atoms to form NSm4U2 octahedra that share corners with six equivalent NSm4U2 octahedra and edges with twelve NSm2U4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751873
title: Materials Data on Mg2InMo3S8 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: 10.17188/1751874
title: Materials Data on TbMgSn by Materials Project

description: TbMgSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg, four equivalent Tb, and four equivalent Sn atoms to form distorted MgTb4Mg4Sn4 cuboctahedra that share corners with four equivalent MgTb4Mg4Sn4 cuboctahedra, corners with four equivalent TbMg4Sn5 square pyramids, edges with eight equivalent TbMg4Sn5 square pyramids, faces with eight equivalent MgTb4Mg4Sn4 cuboctahedra, and faces with four equivalent TbMg4Sn5 square pyramids. All Mg–Mg bond lengths are 3.12 Å. All Mg–Tb bond lengths are 3.46 Å. All Mg–Sn bond lengths are 3.09 Å. Tb is bonded to four equivalent Mg and five equivalent Sn atoms to form distorted TbMg4Sn5 square pyramids that share corners with four equivalent MgTb4Mg4Sn4 cuboctahedra, corners with eight equivalent TbMg4Sn5 square pyramids, edges with eight equivalent MgTb4Mg4Sn4 cuboctahedra, edges with four equivalent TbMg4Sn5 square pyramids, faces with four equivalent MgTb4Mg4Sn4 cuboctahedra, and faces with five equivalent TbMg4Sn5 square pyramids. All Tb–Sn bond lengths are 3.16 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Tb atoms.