cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191963
title: Materials Data on Mn3Al10 by Materials Project

description: Al10Mn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. Both Mn–Mn bond lengths are 2.73 Å. There are a spread of Mn–Al bond distances ranging from 2.41–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mn and six Al atoms to form face-sharing AlMn6Al6 cuboctahedra. All Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Mn and eight Al atoms. There are four shorter (2.80 Å) and four longer (2.97 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.00 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–3.00 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mn and ten Al atoms. The Al–Al bond length is 2.88 Å.
DOI: 10.17188/1191964
title: Materials Data on NdAl3 by Materials Project

description: Al3Nd crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing NdAl12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.25 Å) Nd–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Nd and six equivalent Al atoms. There are two shorter (2.75 Å) and four longer (2.82 Å) Al–Al bond lengths.
DOI: 10.17188/1191965
title: Materials Data on Al3Ni5 by Materials Project

description: Ni5Al3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Al atoms. There are two shorter (2.60 Å) and four longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. In the second Ni site, Ni is bonded to six Ni and six Al atoms to form distorted NiAl6Ni6 cuboctahedra that share corners with twelve equivalent NiAl6Ni6 cuboctahedra, edges with four equivalent NiAl4Ni8 cuboctahedra, and faces with eight NiAl6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with four equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent NiAl6Ni6 cuboctahedra, and faces with six NiAl6Ni6 cuboctahedra. All Ni–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1191966
title: Materials Data on Al4Ni3 by Materials Project

description: Al4Ni3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six equivalent Ni atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six equivalent Ni atoms.
DOI: 10.17188/1191967
title: Materials Data on TbAl2Ni by Materials Project

description: TbNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.85 Å) and two longer (3.07 Å) Tb–Ni bond lengths. There are a spread of Tb–Al bond distances ranging from 3.09–3.32 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.50 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Tb and three equivalent Ni atoms.
DOI: 10.17188/1191968
title: Materials Data on TmAl2Ni by Materials Project

description: TmNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.78 Å) and two longer (3.00 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.04–3.25 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Tm and three equivalent Ni atoms.
DOI: 10.17188/1191970
title: Materials Data on TmAl4Ni by Materials Project

description: TmNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Tm–Ni bond lengths are 3.07 Å. There are a spread of Tm–Al bond distances ranging from 2.97–3.40 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Tm and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.33–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Tm and six Al atoms. There are four shorter (2.85 Å) and two longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Tm, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm, three equivalent Ni, and one Al atom.
DOI: 10.17188/1191971
title: Materials Data on UAlNi4 by Materials Project

description: UNi4Al is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Al atoms. All U–Ni bond lengths are 2.86 Å. All U–Al bond lengths are 2.98 Å. Ni is bonded to three equivalent U, six equivalent Ni, and three equivalent Al atoms to form a mixture of edge, corner, and face-sharing NiU3Al3Ni6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.85 Å. Al is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Ni atoms.
DOI: 10.17188/1191972
title: Materials Data on ZnPd by Materials Project

description: PdZn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1191973
title: Materials Data on NpAl4 by Materials Project

description: NpAl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Np is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Np–Al bond distances ranging from 3.03–3.13 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to three equivalent Np and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.95 Å. In the second Al site, Al is bonded to four equivalent Np and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing AlNp4Al8 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Np and ten Al atoms.
DOI: 10.17188/1191974
title: Materials Data on Al3Os2 by Materials Project

description: Os2Al3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Os–Al bond distances ranging from 2.56–2.81 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Os atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to five equivalent Os atoms.
DOI: 10.6084/m9.figshare.13656710
title: Buffelgrass removal and nitrogen addition field experiment

description: In a randomized-block field experiment located in Tucson, Arizona (USA), we investigated the effects of buffelgrass removal via hand pulling and nitrogen addition (and their interaction) on soil microbial communities during an extreme drought (summer 2020).
DOI: 10.6084/m9.figshare.13656710.v1
title: Buffelgrass removal and nitrogen addition field experiment

description: In a randomized-block field experiment located in Tucson, Arizona (USA), we investigated the effects of buffelgrass removal via hand pulling and nitrogen addition (and their interaction) on soil microbial communities during an extreme drought (summer 2020).
DOI: 10.17188/1191975
title: Materials Data on Al2Pd by Materials Project

description: Al2Pd is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.57 Å. Al is bonded to four equivalent Pd atoms to form a mixture of corner and edge-sharing AlPd4 tetrahedra.
DOI: 10.17188/1191976
title: Materials Data on Al3Pd5 by Materials Project

description: Al3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.54–2.89 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.69 Å) and two longer (2.72 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.53–2.81 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to ten Pd atoms.
DOI: 10.17188/1191977
title: Materials Data on ScAlPd2 by Materials Project

description: ScPd2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.77 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Pd–Al bond lengths are 2.77 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1191978
title: Materials Data on AlPt2 by Materials Project

description: AlPt2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to five equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.59–2.91 Å. In the second Pt site, Pt is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.93 Å. Al is bonded in a 10-coordinate geometry to ten Pt atoms.
DOI: 10.17188/1191979
title: Materials Data on Al6Re by Materials Project

description: Al6Re crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Re is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Re–Al bond distances ranging from 2.54–2.68 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Re and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.96 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Re and eight Al atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to one Re and ten Al atoms. There are one shorter (2.50 Å) and one longer (2.69 Å) Al–Al bond lengths.
DOI: 10.17188/1191980
title: Materials Data on Al6Ru by Materials Project

description: Al6Ru crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ru is bonded in a distorted q6 geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.65 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to one Ru atom.
DOI: 10.17188/1191981
title: Materials Data on BaLa2FeS5 by Materials Project

description: BaLa2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.42 Å) Ba–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.11 Å. Fe2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing SBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1191983
title: Materials Data on BaCe2FeS5 by Materials Project

description: BaCe2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. All Ba–S bond lengths are 3.35 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–3.03 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form corner-sharing SBa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191984
title: Materials Data on BaNd2FeS5 by Materials Project

description: BaNd2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.38 Å) and eight longer (3.39 Å) Ba–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.81–3.06 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Nd3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Nd3+ atoms to form corner-sharing SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191985
title: Materials Data on BaSm2FeS5 by Materials Project

description: BaSm2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. All Ba–S bond lengths are 3.37 Å. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–3.02 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Sm3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Sm3+ atoms to form corner-sharing SBa2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1191986
title: Materials Data on Ba5Gd8Zn4O21 by Materials Project

description: Ba5Gd8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with three GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.46 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five GdO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.33–2.57 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four GdO7 pentagonal bipyramids, edges with three GdO7 pentagonal bipyramids, and a faceface with one GdO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Gd3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Gd3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Gd3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4GdZn octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Gd3+ atoms to form distorted corner-sharing OBa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191987
title: Materials Data on CeNi2 by Materials Project

description: CeNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Ce–Ni bond lengths are 2.97 Å. Ni is bonded to six equivalent Ce and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiCe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å.
DOI: 10.17188/1191988
title: Materials Data on Cs3Cu5O4 by Materials Project

description: Cs3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.13 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two Cu1+ atoms to form distorted edge-sharing OCs4Cu2 octahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms.
DOI: 10.17188/1192027
title: Materials Data on Mg4As6Ir7 by Materials Project

description: Mg4Ir7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ir and six equivalent As atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, edges with six equivalent IrMg4As4 cuboctahedra, faces with six equivalent MgAs6Ir6 cuboctahedra, and faces with two equivalent IrAs6 octahedra. All Mg–Ir bond lengths are 2.89 Å. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent As atoms to form IrAs6 octahedra that share corners with twenty-four equivalent IrMg4As4 cuboctahedra and faces with eight equivalent MgAs6Ir6 cuboctahedra. All Ir–As bond lengths are 2.57 Å. In the second Ir site, Ir is bonded to four equivalent Mg and four equivalent As atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, corners with four equivalent IrAs6 octahedra, edges with two equivalent IrMg4As4 cuboctahedra, edges with four equivalent MgAs6Ir6 cuboctahedra, and faces with four equivalent IrMg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ir–As bond lengths are 2.55 Å. As is bonded in a 9-coordinate geometry to four equivalent Mg and five Ir atoms.
DOI: 10.17188/1192028
title: Materials Data on ZrTiF6 by Materials Project

description: ZrTiF6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–F bond lengths are 2.08 Å. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.05 Å. F1- is bonded in a linear geometry to one Zr2+ and one Ti4+ atom.
DOI: 10.17188/1192029
title: Materials Data on UIr2 by Materials Project

description: UIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All U–Ir bond lengths are 3.12 Å. Ir is bonded to six equivalent U and six equivalent Ir atoms to form a mixture of edge, face, and corner-sharing IrU6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å.