cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722021
title: Materials Data on RbTlO by Materials Project

description: RbTlO is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two RbTlO sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (2.85 Å) and one longer (2.90 Å) Rb–O bond lengths. Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are one shorter (2.37 Å) and two longer (2.49 Å) Tl–O bond lengths. O2- is bonded to three equivalent Rb1+ and three equivalent Tl1+ atoms to form edge-sharing ORb3Tl3 octahedra.
DOI: 10.17188/1722022
title: Materials Data on Nb4N3 by Materials Project

description: Nb4N3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Nb4N3 sheet oriented in the (0, 0, 1) direction. Nb+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.15 Å) and two longer (2.44 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Nb+2.25+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Nb+2.25+ atoms.
DOI: 10.17188/1722023
title: Materials Data on Mn2O3 by Materials Project

description: Mn2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.52 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.38 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–73°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.93 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.
DOI: 10.17188/1722024
title: Materials Data on Si4MoW by Materials Project

description: MoSi2(WSi2) crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. W2+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are eight shorter (2.63 Å) and two longer (2.64 Å) W–Si bond lengths. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are eight shorter (2.62 Å) and two longer (2.63 Å) Mo–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W2+, four equivalent Mo6+, and five Si2- atoms. There are one shorter (2.59 Å) and four longer (2.64 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W2+, one Mo6+, and five Si2- atoms. The Si–Si bond length is 2.61 Å.
DOI: 10.17188/1722025
title: Materials Data on Ho(AlFe)6 by Materials Project

description: HoFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.21 Å) and eight longer (3.28 Å) Ho–Fe bond lengths. There are a spread of Ho–Al bond distances ranging from 2.85–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, four Fe, and six Al atoms. All Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.51 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Al6Fe4 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.63 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, six Fe, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1722026
title: Materials Data on Hf9Re4P by Materials Project

description: Hf9Re4P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one P atom. There are a spread of Hf–Re bond distances ranging from 2.89–3.07 Å. The Hf–P bond length is 2.67 Å. In the second Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one P atom. Both Hf–Re bond lengths are 2.88 Å. The Hf–P bond length is 3.05 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. There are two shorter (2.70 Å) and two longer (2.79 Å) Re–Re bond lengths. In the second Re site, Re is bonded to six equivalent Hf and six equivalent Re atoms to form face-sharing ReHf6Re6 cuboctahedra. P is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1722027
title: Materials Data on EuSiNi2Ge by Materials Project

description: EuNi2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Ni, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.17 Å) and four longer (3.26 Å) Eu–Ni bond lengths. All Eu–Ge bond lengths are 3.16 Å. All Eu–Si bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Eu, two equivalent Ge, and two equivalent Si atoms. Both Ni–Ge bond lengths are 2.39 Å. Both Ni–Si bond lengths are 2.31 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ni, and one Si atom. The Ge–Si bond length is 2.63 Å. Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ni, and one Ge atom.
DOI: 10.17188/1722028
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.11 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.15 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted hexagonal bipyramidal geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.73 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.51 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are one shorter (2.48 Å) and one longer (2.89 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1722029
title: Materials Data on KC by Materials Project

description: KC1 is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six C atoms to form a mixture of corner and edge-sharing KC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–C bond distances ranging from 3.05–3.13 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C site, C is bonded to six equivalent K atoms to form a mixture of corner and edge-sharing CK6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1722030
title: Materials Data on Li3TiCr2O6 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: 10.17188/1722032
title: Materials Data on RbCoBr3 by Materials Project

description: RbCoBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent CoBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent CoBr6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are six shorter (3.75 Å) and six longer (3.84 Å) Rb–Br bond lengths. Co2+ is bonded to six equivalent Br1- atoms to form CoBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent CoBr6 octahedra. All Co–Br bond lengths are 2.59 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1722033
title: Materials Data on V2ZnO6 by Materials Project

description: ZnV2O6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.10 Å. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Zn2+ atom.
DOI: 10.17188/1722034
title: Materials Data on RbUC3O8 by Materials Project

description: RbUC3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.53 Å. U3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one U3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one C4+ atom.
DOI: 10.17188/1722035
title: Materials Data on MgBrClO6 by Materials Project

description: MgO6BrCl crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two MgO6BrCl ribbons oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.62 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.78 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. Br is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1722036
title: Materials Data on AlTlFe2F2 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: 10.17188/1722037
title: Materials Data on LiCoH24C8(N2O3)4 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: 10.17188/1722038
title: Materials Data on Ca3(WN2)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: 10.17188/1722040
title: Materials Data on NbIr by Materials Project

description: IrNb is Tetraauricupride-like structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.86 Å. In the second Nb site, Nb is bonded to eight Ir atoms to form a mixture of distorted corner, edge, and face-sharing NbIr8 cuboctahedra. There are a spread of Nb–Ir bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra. In the second Ir site, Ir is bonded to eight Nb atoms to form a mixture of distorted corner, edge, and face-sharing IrNb8 cuboctahedra.
DOI: 10.17188/1722041
title: Materials Data on Lu6Co2Sn by Materials Project

description: Lu6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) Lu–Co bond lengths. There are one shorter (3.03 Å) and one longer (3.24 Å) Lu–Sn bond lengths. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.11 Å) Lu–Co bond lengths. There are one shorter (3.14 Å) and one longer (3.55 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.67 Å) and two longer (2.80 Å) Lu–Co bond lengths. The Lu–Sn bond length is 3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Lu atoms.
DOI: 10.17188/1722042
title: Materials Data on LaMnO3 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: 10.17188/1722043
title: Materials Data on CoO2 by Materials Project

description: Lix0CoO2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Lix0CoO2 sheets oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.78 Å) and four longer (2.04 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms.
DOI: 10.17188/1722046
title: Materials Data on Na(SeO3)2 by Materials Project

description: Na(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 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 Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom.
DOI: 10.17188/1722047
title: Materials Data on Na6FeCl8 by Materials Project

description: Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.
DOI: 10.17188/1722048
title: Materials Data on ErSnIr by Materials Project

description: ErIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.00 Å) and one longer (3.05 Å) Er–Ir bond lengths. There are two shorter (3.17 Å) and four longer (3.31 Å) Er–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four Ir atoms.