cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722049
title: Materials Data on Mn5BPd15 by Materials Project

description: Mn5Pd15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with six MnPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Mn–Pd bond distances ranging from 2.75–2.93 Å. In the second Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with four equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are a spread of Mn–Pd bond distances ranging from 2.77–2.86 Å. In the third Mn site, Mn is bonded to twelve Pd atoms to form MnPd12 cuboctahedra that share corners with twelve MnPd12 cuboctahedra, edges with eight equivalent PdMn4Pd8 cuboctahedra, faces with four equivalent PdMn4Pd8 cuboctahedra, and faces with six MnPd12 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.86 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to four equivalent Mn and two equivalent B atoms. Both Pd–B bond lengths are 2.02 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Mn and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four Mn and four Pd atoms. All Pd–Pd bond lengths are 2.77 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Mn and one B atom. The Pd–B bond length is 2.07 Å. In the fifth Pd site, Pd is bonded to four equivalent Mn and eight Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with eight PdMn4Pd8 cuboctahedra, edges with eight MnPd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with five PdMn4Pd8 cuboctahedra. In the sixth Pd site, Pd is bonded to four equivalent Mn and eight equivalent Pd atoms to form PdMn4Pd8 cuboctahedra that share corners with twelve PdMn4Pd8 cuboctahedra, edges with eight equivalent MnPd12 cuboctahedra, faces with four equivalent MnPd12 cuboctahedra, and faces with six PdMn4Pd8 cuboctahedra. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent MnPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722050
title: Materials Data on CuBClO4 by Materials Project

description: CuBO4Cl crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cu is bonded in a distorted rectangular see-saw-like geometry to four equivalent O and two equivalent Cl atoms. All Cu–O bond lengths are 1.84 Å. There are one shorter (2.67 Å) and one longer (2.96 Å) Cu–Cl bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.47 Å. O is bonded in a bent 120 degrees geometry to one Cu and one B atom. Cl is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1722051
title: Materials Data on Ni2P3O10 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: 10.17188/1722052
title: Materials Data on CeUB8 by Materials Project

description: UCeB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U3+ is bonded in a 12-coordinate geometry to eighteen B+0.75- atoms. There are a spread of U–B bond distances ranging from 2.70–3.02 Å. Ce3+ is bonded in a 12-coordinate geometry to eighteen B+0.75- atoms. There are a spread of Ce–B bond distances ranging from 2.72–3.01 Å. There are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 1-coordinate geometry to two equivalent U3+, two equivalent Ce3+, and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.61–1.77 Å. In the second B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Ce3+, and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.70–1.85 Å. In the third B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Ce3+, and five B+0.75- atoms. The B–B bond length is 1.71 Å. In the fourth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to four equivalent U3+, two equivalent Ce3+, and three B+0.75- atoms. The B–B bond length is 1.75 Å. In the fifth B+0.75- site, B+0.75- is bonded in a 3-coordinate geometry to two equivalent U3+, four equivalent Ce3+, and three B+0.75- atoms. The B–B bond length is 1.78 Å.
DOI: 10.17188/1722053
title: Materials Data on Ba2Sr6Ti7MnO22 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: 10.17188/1722054
title: Materials Data on GaFe by Materials Project

description: FeGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ga atoms to form FeGa6Fe6 cuboctahedra that share corners with eighteen equivalent FeGa6Fe6 cuboctahedra, edges with six equivalent FeGa6Fe6 cuboctahedra, edges with twelve equivalent GaGa6Fe6 cuboctahedra, faces with eight equivalent FeGa6Fe6 cuboctahedra, and faces with twelve equivalent GaGa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.75 Å. All Fe–Ga bond lengths are 2.57 Å. Ga is bonded to six equivalent Fe and six equivalent Ga atoms to form GaGa6Fe6 cuboctahedra that share corners with eighteen equivalent GaGa6Fe6 cuboctahedra, edges with six equivalent GaGa6Fe6 cuboctahedra, edges with twelve equivalent FeGa6Fe6 cuboctahedra, faces with eight equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa6Fe6 cuboctahedra. All Ga–Ga bond lengths are 2.75 Å.
DOI: 10.17188/1722055
title: Materials Data on Li3Mn4F19 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: 10.17188/1722056
title: Materials Data on Li2MnF4 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: 10.17188/1722057
title: Materials Data on CoBi3 by Materials Project

description: CoBi3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CoBi3 ribbons oriented in the (1, 0, 0) direction. Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Bi atoms. Both Co–Co bond lengths are 2.67 Å. There are a spread of Co–Bi bond distances ranging from 2.71–2.77 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Co atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Co atoms. In the third Bi site, Bi is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1722058
title: Materials Data on LiMnO2 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: 10.17188/1722059
title: Materials Data on LiCo(PO3)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: 10.17188/1722060
title: Materials Data on Li2Mn5O12 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: 10.17188/1722062
title: Materials Data on Ho2Cl2O by Materials Project

description: Ho2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ho2OCl2 cluster. Ho is bonded in a linear geometry to one O and one Cl atom. The Ho–O bond length is 2.05 Å. The Ho–Cl bond length is 2.44 Å. O is bonded in a linear geometry to two equivalent Ho atoms. Cl is bonded in a single-bond geometry to one Ho atom.
DOI: 10.17188/1722063
title: Materials Data on La4Al51W7 by Materials Project

description: La4W7Al51 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. In the second La site, La is bonded in a 3-coordinate geometry to fifteen Al atoms. There are a spread of La–Al bond distances ranging from 3.20–3.30 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of W–Al bond distances ranging from 2.49–2.74 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.59 Å) and six longer (2.87 Å) W–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent La atoms. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent W atoms. In the third Al site, Al is bonded in a 1-coordinate geometry to two La, one W, and one Al atom. The Al–Al bond length is 2.85 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to one La and two equivalent W atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one La, one W, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.01 Å. In the sixth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent La and two equivalent W atoms. In the seventh Al site, Al is bonded in a distorted linear geometry to two W and three equivalent Al atoms. In the eighth Al site, Al is bonded in a 1-coordinate geometry to one La, one W, and one Al atom.
DOI: 10.17188/1722064
title: Materials Data on EuSiPt2 by Materials Project

description: EuPt2Si crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two EuPt2Si sheets oriented in the (0, 1, 0) direction. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.26 Å. There are two inequivalent Pt1+ sites. In the first Pt1+ site, Pt1+ is bonded in a single-bond geometry to one Si4- atom. The Pt–Si bond length is 2.35 Å. In the second Pt1+ site, Pt1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Pt–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+ and five Pt1+ atoms.
DOI: 10.17188/1722066
title: Materials Data on Rb2ErAuCl6 by Materials Project

description: Rb2ErAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent ErCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.80 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–Cl bond lengths are 2.61 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.76 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Er3+, and one Au1+ atom.
DOI: 10.17188/1722067
title: Materials Data on Li7Fe8(BO3)8 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: 10.17188/1722068
title: Materials Data on Nd(Al5Ru)2 by Materials Project

description: Nd(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Nd–Ru bond lengths are 3.49 Å. There are a spread of Nd–Al bond distances ranging from 3.20–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.59–2.78 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Nd, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.68 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Nd, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1722069
title: Materials Data on KAsSe3O by Materials Project

description: KAsSe3O crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two KAsSe3O sheets oriented in the (1, 0, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a rectangular see-saw-like geometry to four Se+0.67+ atoms. There are a spread of As–Se bond distances ranging from 2.43–2.66 Å. In the second As1- site, As1- is bonded to four Se+0.67+ atoms to form corner-sharing AsSe4 trigonal pyramids. There are a spread of As–Se bond distances ranging from 2.45–2.79 Å. There are six inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted linear geometry to two equivalent As1- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a bent 150 degrees geometry to two equivalent As1- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fourth Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one As1- atom. In the fifth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.78 Å. In the sixth Se+0.67+ site, Se+0.67+ is bonded in a distorted water-like geometry to one As1- and one O2- atom. The Se–O bond length is 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se+0.67+ atom.
DOI: 10.17188/1722070
title: Materials Data on Eu2In3Ni by Materials Project

description: Eu2NiIn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Ni and ten In atoms. Both Eu–Ni bond lengths are 3.25 Å. There are a spread of Eu–In bond distances ranging from 3.38–3.76 Å. In the second Eu site, Eu is bonded to four equivalent Ni and eight In atoms to form a mixture of distorted edge and face-sharing EuIn8Ni4 cuboctahedra. All Eu–Ni bond lengths are 3.36 Å. There are a spread of Eu–In bond distances ranging from 3.21–3.57 Å. Ni is bonded in a 9-coordinate geometry to six Eu and three In atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ni–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Eu and three In atoms. There are two shorter (2.92 Å) and one longer (2.98 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to six Eu, two equivalent Ni, and one In atom. In the third In site, In is bonded in a 1-coordinate geometry to six Eu, one Ni, and two equivalent In atoms.
DOI: 10.17188/1722071
title: Materials Data on Mn3O5F 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: 10.17188/1722072
title: Materials Data on UReC2 by Materials Project

description: UReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven C4- atoms to form distorted UC7 pentagonal bipyramids that share corners with four equivalent UC7 pentagonal bipyramids, corners with three equivalent ReC5 trigonal bipyramids, edges with four equivalent UC7 pentagonal bipyramids, edges with seven equivalent ReC5 trigonal bipyramids, and faces with two equivalent UC7 pentagonal bipyramids. There are a spread of U–C bond distances ranging from 2.38–2.49 Å. Re4+ is bonded to five C4- atoms to form ReC5 trigonal bipyramids that share corners with three equivalent UC7 pentagonal bipyramids, corners with four equivalent ReC5 trigonal bipyramids, edges with seven equivalent UC7 pentagonal bipyramids, and edges with two equivalent ReC5 trigonal bipyramids. There are a spread of Re–C bond distances ranging from 2.11–2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent U4+ and two equivalent Re4+ atoms to form a mixture of corner, edge, and face-sharing CU4Re2 octahedra. The corner-sharing octahedra tilt angles range from 13–59°. In the second C4- site, C4- is bonded to three equivalent U4+ and three equivalent Re4+ atoms to form a mixture of corner, edge, and face-sharing CU3Re3 octahedra. The corner-sharing octahedra tilt angles range from 13–59°.
DOI: 10.17188/1722073
title: Materials Data on KNa2SbF6 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: 10.17188/1722074
title: Materials Data on Sr2NiSe2(ClO3)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: 10.17188/1722075
title: Materials Data on LiSbN2 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: 10.17188/1722076
title: Materials Data on Y(Al5Re)2 by Materials Project

description: Y(ReAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to four Re and sixteen Al atoms. There are two shorter (3.40 Å) and two longer (3.52 Å) Y–Re bond lengths. There are a spread of Y–Al bond distances ranging from 3.06–3.50 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to fourteen Al atoms. There are a spread of Y–Al bond distances ranging from 3.07–3.28 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 10-coordinate geometry to one Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.55–2.79 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.57–2.74 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and four Al atoms. There are two shorter (2.74 Å) and two longer (3.07 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.14 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–3.05 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.10 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.00 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two Y, two equivalent Re, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.96 Å. In the seventh Al site, Al is bonded in a 2-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. There are two shorter (2.77 Å) and two longer (3.04 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Y, two equivalent Re, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y, two equivalent Re, and eight Al atoms. The Al–Al bond length is 2.70 Å. In the tenth Al site, Al is bonded in a 11-coordinate geometry to one Y, two equivalent Re, and eight Al atoms. Both Al–Al bond lengths are 2.97 Å. In the eleventh Al site, Al is bonded in a distorted linear geometry to two equivalent Y, two Re, and four Al atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to one Y, two Re, and four Al atoms.