cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654647
title: Materials Data on Dy4Cu5P7 by Materials Project

description: Dy4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Dy3+ is bonded to seven P3- atoms to form distorted DyP7 pentagonal bipyramids that share corners with six equivalent DyP7 pentagonal bipyramids, corners with eight CuP4 tetrahedra, edges with three equivalent DyP7 pentagonal bipyramids, edges with four CuP4 tetrahedra, and faces with three equivalent DyP7 pentagonal bipyramids. There are a spread of Dy–P bond distances ranging from 2.83–2.91 Å. There are three inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent DyP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent DyP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent DyP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent DyP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Cu–P bond lengths are 2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four Cu+1.80+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent P3- atoms. All P–P bond lengths are 2.64 Å. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Dy3+, two equivalent Cu+1.80+, and two equivalent P3- atoms.
DOI: 10.17188/1654648
title: Materials Data on Be3SiO6 by Materials Project

description: Be3SiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the third O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Be and one Si atom.
DOI: 10.17188/1654649
title: Materials Data on Lu(MnAl2)4 by Materials Project

description: Lu(MnAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to eight equivalent Mn and twelve Al atoms. All Lu–Mn bond lengths are 3.34 Å. There are four shorter (2.92 Å) and eight longer (3.23 Å) Lu–Al bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.57 Å. There are four shorter (2.54 Å) and four longer (2.64 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1654650
title: Materials Data on MoOs by Materials Project

description: MoOs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo2+ is bonded in a 6-coordinate geometry to six equivalent Os2- atoms. All Mo–Os bond lengths are 2.77 Å. Os2- is bonded to six equivalent Mo2+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsMo6Os6 cuboctahedra. All Os–Os bond lengths are 2.78 Å.
DOI: 10.17188/1654651
title: Materials Data on DyTmCd2 by Materials Project

description: TmDyCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Tm–Cd bond lengths are 3.23 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.23 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Dy atoms.
DOI: 10.17188/1654652
title: Materials Data on CaTi4(FeO4)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: 10.17188/1654653
title: Materials Data on Bi2Te2S by Materials Project

description: Bi2Te2S crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe3S3 octahedra and edges with nine BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.06 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra, corners with three equivalent TeBi3S3 octahedra, edges with three equivalent TeBi3S3 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. All Bi–Te bond lengths are 3.24 Å. All Bi–S bond lengths are 2.81 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi3+ atoms to form TeBi6 octahedra that share corners with three equivalent TeBi3S3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent S2- atoms to form TeBi3S3 octahedra that share corners with three equivalent BiTe3S3 octahedra, corners with three equivalent TeBi6 octahedra, edges with three equivalent BiTe3S3 octahedra, and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. All Te–S bond lengths are 3.70 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
DOI: 10.17188/1654655
title: Materials Data on H7CSeN3O4 by Materials Project

description: CN3H6HSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four guanidinium molecules and two HSeO4 ribbons oriented in the (0, 1, 0) direction. In each HSeO4 ribbon, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom.
DOI: 10.17188/1654656
title: Materials Data on BaLu2Si3O10 by Materials Project

description: BaLu2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.33 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Lu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Lu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom.
DOI: 10.17188/1654658
title: Materials Data on LiMn4O8 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: 10.17188/1654659
title: Materials Data on LuHfIr2 by Materials Project

description: LuHfIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.87 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.87 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Hf atoms.
DOI: 10.17188/1654660
title: Materials Data on CoO2 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: 10.17188/1654661
title: Materials Data on Li6Cr3Ni(PO4)6 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: 10.17188/1654662
title: Materials Data on Ta7S12 by Materials Project

description: Ta7S12 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta7S12 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ta+3.43+ sites. In the first Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted face and edge-sharing TaS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.51 Å) Ta–S bond lengths. In the second Ta+3.43+ site, Ta+3.43+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. In the third Ta+3.43+ site, Ta+3.43+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing TaS6 octahedra. All Ta–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ta+3.43+ atoms to form a mixture of distorted edge and corner-sharing STa4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.43+ atoms.
DOI: 10.17188/1654663
title: Materials Data on LiFe2(PO4)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: 10.17188/1654664
title: Materials Data on Fe4Mo by Materials Project

description: MoFe4 is alpha Samarium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Fe atoms to form MoFe8Mo4 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeFe8Mo4 cuboctahedra, faces with eight equivalent MoFe8Mo4 cuboctahedra, and faces with ten FeFe8Mo4 cuboctahedra. All Mo–Mo bond lengths are 2.61 Å. All Mo–Fe bond lengths are 2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Mo and eight Fe atoms to form FeFe8Mo4 cuboctahedra that share corners with twelve FeFe8Mo4 cuboctahedra, edges with eight equivalent MoFe8Mo4 cuboctahedra, edges with sixteen FeFe12 cuboctahedra, faces with four equivalent MoFe8Mo4 cuboctahedra, and faces with fourteen FeFe8Mo4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight FeFe8Mo4 cuboctahedra, edges with four equivalent MoFe8Mo4 cuboctahedra, edges with twenty FeFe8Mo4 cuboctahedra, a faceface with one MoFe8Mo4 cuboctahedra, and faces with seventeen FeFe8Mo4 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.61 Å) Fe–Fe bond lengths.
DOI: 10.17188/1654665
title: Materials Data on Cd5(PO5)4 by Materials Project

description: Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.28–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with five PO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.26–2.36 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 corners with five CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is three shorter (1.55 Å) and one longer (1.56 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 seven CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom.
DOI: 10.17188/1654666
title: Materials Data on Na3NiO2 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: 10.17188/1654667
title: Materials Data on MgRu2W by Materials Project

description: MgWRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Ru atoms. All Mg–W bond lengths are 3.10 Å. All Mg–Ru bond lengths are 2.68 Å. W is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ru atoms. All W–Ru bond lengths are 2.68 Å. Ru is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent W atoms.
DOI: 10.17188/1654669
title: Materials Data on Li10Mn23O48 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: 10.17188/1654670
title: Materials Data on MgCu2GeS4 by Materials Project

description: Cu2MgGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.45–2.48 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMgCu2Ge tetrahedra. In the second S2- site, S2- is bonded to one Mg2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMgCu2Ge tetrahedra. In the third S2- site, S2- is bonded to one Mg2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMgCu2Ge tetrahedra.
DOI: 10.17188/1654674
title: Materials Data on Mg4Cu by Materials Project

description: CuMg4 is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight CuMg4 clusters. Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.45 Å. Cu is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1654675
title: Materials Data on K3TaCl6 by Materials Project

description: K3TaCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent TaCl6 octahedra. All K–Cl bond lengths are 3.85 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent TaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Ta3+ is bonded to six equivalent Cl1- atoms to form TaCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted linear geometry to five K1+ and one Ta3+ atom.
DOI: 10.17188/1654676
title: Materials Data on TlIn3 by Materials Project

description: TlIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with six equivalent TlIn12 cuboctahedra, corners with twelve InTl4In8 cuboctahedra, edges with eighteen InTl4In8 cuboctahedra, faces with eight equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.52 Å) Tl–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. There are two shorter (3.35 Å) and six longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra.