cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687617
title: Materials Data on Ag3CN(ClO5)2 by Materials Project

description: Ag3CN(O5Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to one C, one N, and one O atom. The Ag–C bond length is 2.08 Å. The Ag–N bond length is 2.14 Å. The Ag–O bond length is 2.75 Å. In the second Ag site, Ag is bonded in a 2-coordinate geometry to one C and four O atoms. The Ag–C bond length is 2.23 Å. There are a spread of Ag–O bond distances ranging from 2.43–2.82 Å. In the third Ag site, Ag is bonded in a 5-coordinate geometry to one N and four O atoms. The Ag–N bond length is 2.38 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.69 Å. C is bonded in a 3-coordinate geometry to two Ag and one N atom. The C–N bond length is 1.18 Å. N is bonded in a 3-coordinate geometry to two Ag and one C atom. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1687618
title: Materials Data on Ho2Ge2Ru by Materials Project

description: Ho2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Ho–Ru bond distances ranging from 3.06–3.17 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.43 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Ho–Ru bond lengths are 3.28 Å. There are a spread of Ho–Ge bond distances ranging from 2.90–3.20 Å. Ru is bonded in a 10-coordinate geometry to six Ho and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ho, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho, one Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1687619
title: Materials Data on Np3As by Materials Project

description: Np3As is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to four equivalent Np and four equivalent As atoms to form distorted NpNp4As4 cuboctahedra that share corners with eight equivalent AsNp12 cuboctahedra, corners with sixteen NpNp4As4 cuboctahedra, edges with four equivalent AsNp12 cuboctahedra, edges with sixteen NpNp4As4 cuboctahedra, and faces with six equivalent NpNp4As4 cuboctahedra. All Np–Np bond lengths are 2.99 Å. All Np–As bond lengths are 2.99 Å. In the second Np site, Np is bonded to eight equivalent Np and four equivalent As atoms to form distorted NpNp8As4 cuboctahedra that share corners with eight equivalent AsNp12 cuboctahedra, corners with twenty NpNp4As4 cuboctahedra, edges with sixteen NpNp4As4 cuboctahedra, faces with four equivalent NpNp8As4 cuboctahedra, and faces with six equivalent AsNp12 cuboctahedra. All Np–As bond lengths are 3.02 Å. As is bonded to twelve Np atoms to form AsNp12 cuboctahedra that share corners with four equivalent AsNp12 cuboctahedra, corners with twenty-four NpNp4As4 cuboctahedra, edges with eight equivalent NpNp4As4 cuboctahedra, edges with eight equivalent AsNp12 cuboctahedra, faces with four equivalent AsNp12 cuboctahedra, and faces with six equivalent NpNp8As4 cuboctahedra.
DOI: 10.17188/1687620
title: Materials Data on DyFe6(Sn2Ge)2 by Materials Project

description: DyFe6(Sn2Ge)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to twelve equivalent Fe, two equivalent Sn, and six equivalent Ge atoms to form distorted DyFe12Sn2Ge6 hexagonal bipyramids that share faces with twenty-four equivalent FeDy2Fe4Sn4Ge2 cuboctahedra and faces with six equivalent DyFe12Sn2Ge6 hexagonal bipyramids. All Dy–Fe bond lengths are 3.33 Å. Both Dy–Sn bond lengths are 2.93 Å. All Dy–Ge bond lengths are 3.05 Å. Fe is bonded to two equivalent Dy, four equivalent Fe, four Sn, and two equivalent Ge atoms to form distorted FeDy2Fe4Sn4Ge2 cuboctahedra that share corners with fourteen equivalent FeDy2Fe4Sn4Ge2 cuboctahedra, edges with seven equivalent FeDy2Fe4Sn4Ge2 cuboctahedra, faces with nine equivalent FeDy2Fe4Sn4Ge2 cuboctahedra, and faces with four equivalent DyFe12Sn2Ge6 hexagonal bipyramids. All Fe–Fe bond lengths are 2.64 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Fe–Sn bond lengths. Both Fe–Ge bond lengths are 2.53 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.83 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Fe atoms.
DOI: 10.17188/1687621
title: Materials Data on Sr4Nb5O15 by Materials Project

description: Sr4Nb5O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.79–2.89 Å. There are three inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.40+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb+4.40+ atoms.
DOI: 10.17188/1687623
title: Materials Data on AsC2S3NF8 by Materials Project

description: CAsNS3F6CF2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two difluoromethane molecules and one CAsNS3F6 ribbon oriented in the (0, 1, 0) direction. In the CAsNS3F6 ribbon, C4+ is bonded in a distorted bent 120 degrees geometry to one N1+ and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.76 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two S2- and six F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.05–3.34 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent S2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one S2- atom.
DOI: 10.17188/1687624
title: Materials Data on NaSr2Nb5O15 by Materials Project

description: NaSr2Nb5O15 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.55 Å) and two longer (2.70 Å) Na–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.20 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–47°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1687625
title: Materials Data on KEr2Cu3Se5 by Materials Project

description: KEr2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.51 Å. Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent ErSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Er–Se bond distances ranging from 2.79–2.92 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent ErSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.66 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ErSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent ErSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Cu–Se bond distances ranging from 2.47–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent K1+, two equivalent Er3+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Er3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one K1+, three equivalent Er3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeKEr3Cu2 octahedra. The corner-sharing octahedral tilt angles are 52°.
DOI: 10.25919/4tjm-gq49
title: Parkes observations for project P1061 semester 2020OCTS_12

description: Fast Radio Bursts (FRBs) have extremely high brightness temperature, owing to their short-duration and prominent flux from the distant universe. The studies on emission mechanism of FRBs have met bottleneck for a long time unless a complete spectrum is measured. We propose to observe a new repeating FRB source, FRB 180301, using the Parkes ultra-wide-bandwidth receiver (UWL). This source was initially found by Parkes multibeam receivers and confirmed repetition by the FAST telescope. The source is still active until Jun 2020 from FAST follow-ups. It’s an ideal opportunity to capture comprehensive spectral information using the Parkes UWL. We demonstrate that the beam coverage is feasible and 30-hr observations are required for at least one detection.
DOI: 10.17188/1687626
title: Materials Data on Ba2La4CuPtO10 by Materials Project

description: Ba2La4PtCuO10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.69 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.66 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four La3+ atoms to form OBa2La4 octahedra that share corners with fourteen OBa2La4 octahedra and faces with four equivalent OBa2La3Pt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three La3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Pt2+ atom to form distorted OBa2La3Pt octahedra that share corners with nine OBa2La4 octahedra, an edgeedge with one OBa2La3Pt octahedra, and faces with five OBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1687627
title: Materials Data on Er5(Ge5Ir2)2 by Materials Project

description: Er5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Er–Ir bond lengths are 3.22 Å. There are eight shorter (2.97 Å) and four longer (3.36 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to four equivalent Ir and eight Ge atoms to form face-sharing ErGe8Ir4 cuboctahedra. All Er–Ir bond lengths are 3.12 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.08 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Er–Ir bond lengths are 3.33 Å. There are a spread of Er–Ge bond distances ranging from 3.27–3.39 Å. Ir is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.87 Å.
DOI: 10.17188/1687629
title: Materials Data on ZnCo(Si2O5)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: 10.17188/1687630
title: Materials Data on NaCl7 by Materials Project

description: NaCl7 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one NaCl6 framework. In the NaCl6 framework, Na is bonded to twelve equivalent Cl atoms to form edge-sharing NaCl12 cuboctahedra. All Na–Cl bond lengths are 3.24 Å. Cl is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.05 Å.
DOI: 10.17188/1687631
title: Materials Data on Li2TiV3O8 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: 10.17188/1687632
title: Materials Data on CaYbPd2 by Materials Project

description: CaYbPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.03 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Yb–Pd bond lengths are 3.03 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.
DOI: 10.17188/1687633
title: Materials Data on CeGeO2 by Materials Project

description: CeGeO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded to six equivalent O atoms to form edge-sharing CeO6 octahedra. There are two shorter (2.37 Å) and four longer (2.40 Å) Ce–O bond lengths. Ge is bonded in a square co-planar geometry to four equivalent O atoms. All Ge–O bond lengths are 2.48 Å. O is bonded to three equivalent Ce and two equivalent Ge atoms to form a mixture of distorted edge and corner-sharing OCe3Ge2 trigonal bipyramids.
DOI: 10.17188/1687634
title: Materials Data on YAl8Ni3 by Materials Project

description: YNi3Al8 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 2.90 Å. There are a spread of Y–Al bond distances ranging from 2.92–3.48 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ni and seven Al atoms. Both Ni–Ni bond lengths are 2.92 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.41 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.29–2.52 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to two equivalent Ni and eleven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.78–3.08 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, four Ni, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to one Y, five Ni, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–2.88 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two Ni, and four equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the fourth Al site, Al is bonded in a 1-coordinate geometry to one Y, one Ni, and eight Al atoms. All Al–Al bond lengths are 2.84 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ni, and six Al atoms.