cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757538
title: Materials Data on MnCrPt6 by Materials Project

description: CrMnPt6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to twelve Pt+0.83- atoms to form CrPt12 cuboctahedra that share corners with four equivalent CrPt12 cuboctahedra, corners with eight equivalent MnPt12 cuboctahedra, edges with twenty-four PtMn4Pt8 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with twelve PtCr4Pt8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.78 Å) Cr–Pt bond lengths. Mn2+ is bonded to twelve Pt+0.83- atoms to form MnPt12 cuboctahedra that share corners with four equivalent MnPt12 cuboctahedra, corners with eight equivalent CrPt12 cuboctahedra, edges with twenty-four PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with twelve PtMn4Pt8 cuboctahedra. There are four shorter (2.78 Å) and eight longer (2.79 Å) Mn–Pt bond lengths. There are three inequivalent Pt+0.83- sites. In the first Pt+0.83- site, Pt+0.83- is bonded to four equivalent Cr3+ and eight equivalent Pt+0.83- atoms to form distorted PtCr4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent MnPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent CrPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the second Pt+0.83- site, Pt+0.83- is bonded to four equivalent Mn2+ and eight equivalent Pt+0.83- atoms to form distorted PtMn4Pt8 cuboctahedra that share corners with twelve PtCr4Pt8 cuboctahedra, edges with eight equivalent CrPt12 cuboctahedra, edges with sixteen equivalent PtMn2Cr2Pt8 cuboctahedra, faces with four equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.83- site, Pt+0.83- is bonded to two equivalent Cr3+, two equivalent Mn2+, and eight Pt+0.83- atoms to form distorted PtMn2Cr2Pt8 cuboctahedra that share corners with twelve equivalent PtMn2Cr2Pt8 cuboctahedra, edges with four equivalent CrPt12 cuboctahedra, edges with four equivalent MnPt12 cuboctahedra, edges with sixteen PtCr4Pt8 cuboctahedra, faces with two equivalent CrPt12 cuboctahedra, faces with two equivalent MnPt12 cuboctahedra, and faces with fourteen PtCr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.
DOI: 10.17188/1757539
title: Materials Data on Mn3TeP2Pb3O14 by Materials Project

description: Pb3TeMn3P2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.05 Å) and two longer (2.08 Å) Mn–O bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent MnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two equivalent Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Pb2+, and one Te6+ atom.
DOI: 10.17188/1757542
title: Materials Data on Li4MnCo3O8 by Materials Project

description: Li4MnCo3O8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are two shorter (2.08 Å) and four longer (2.09 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1757543
title: Materials Data on La2FeSn4 by Materials Project

description: La2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to one Fe and ten Sn atoms. The La–Fe bond length is 3.41 Å. There are a spread of La–Sn bond distances ranging from 3.37–3.56 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.43–3.67 Å. Fe is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.52–2.55 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms.
DOI: 10.17188/1757544
title: Materials Data on Mg2Zn by Materials Project

description: Mg2Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with twelve MgMg8Zn4 cuboctahedra, edges with eleven equivalent MgMg8Zn4 cuboctahedra, and faces with fourteen MgMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.12 Å. There are two shorter (3.01 Å) and four longer (3.03 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Zn4 cuboctahedra. There are four shorter (3.00 Å) and two longer (3.12 Å) Mg–Mg bond lengths. There are two shorter (2.97 Å) and two longer (3.01 Å) Mg–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1757547
title: Materials Data on Sr2LiCd by Materials Project

description: LiSr2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Li–Sr bond lengths are 3.56 Å. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Sr–Cd bond lengths are 3.56 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1757548
title: Materials Data on MgFeO3 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: 10.17188/1757549
title: Materials Data on SrLa2WO7 by Materials Project

description: SrLa2WO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.20 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 2.38–2.95 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 2.36–2.77 Å. W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and one W6+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+, one La3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two La3+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and one W6+ atom.
DOI: 10.17188/1757550
title: Materials Data on Sr(GaS2)2 by Materials Project

description: SrGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.18 Å) Sr–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing SSr2Ga2 trigonal pyramids.
DOI: 10.17188/1757552
title: Materials Data on LiGa2Cu by Materials Project

description: LiCuGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCuGa2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.75 Å. Cu is bonded in a linear geometry to two equivalent Ga atoms. Both Cu–Ga bond lengths are 2.40 Å. Ga is bonded in a linear geometry to one Li and one Cu atom.
DOI: 10.17188/1757553
title: Materials Data on V2CrMo by Materials Project

description: V2MoCr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MoCr ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to one Mo and one Cr atom. The V–Mo bond length is 2.14 Å. The V–Cr bond length is 2.83 Å. Mo is bonded in a linear geometry to two equivalent V atoms. Cr is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1757554
title: Materials Data on UAl7Fe5 by Materials Project

description: UFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of U–Fe bond distances ranging from 3.09–3.37 Å. There are a spread of U–Al bond distances ranging from 2.88–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, three Fe, and seven Al atoms. There are one shorter (2.45 Å) and two longer (2.49 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.47–2.66 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to two equivalent U, four equivalent Fe, and six Al atoms. There are a spread of Fe–Al bond distances ranging from 2.64–2.68 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one U, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.84 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent U, five Fe, and five Al atoms.
DOI: 10.17188/1757555
title: Materials Data on NaBi3(BrO2)2 by Materials Project

description: NaBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.
DOI: 10.17188/1757557
title: Materials Data on Al3Pt by Materials Project

description: Al3Pt is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Al atoms to form PtAl12 cuboctahedra that share corners with four equivalent PtAl12 cuboctahedra, corners with eight equivalent AlAl8Pt4 cuboctahedra, edges with eight equivalent PtAl12 cuboctahedra, edges with sixteen equivalent AlAl8Pt4 cuboctahedra, faces with four equivalent PtAl12 cuboctahedra, and faces with fourteen AlAl8Pt4 cuboctahedra. All Pt–Al bond lengths are 2.79 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pt and eight Al atoms to form distorted AlAl8Pt4 cuboctahedra that share corners with twelve equivalent AlAl8Pt4 cuboctahedra, edges with eight equivalent PtAl12 cuboctahedra, edges with sixteen AlAl8Pt4 cuboctahedra, faces with four equivalent PtAl12 cuboctahedra, and faces with fourteen AlAl8Pt4 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to four equivalent Pt and eight equivalent Al atoms to form distorted AlAl8Pt4 cuboctahedra that share corners with four equivalent AlAl8Pt4 cuboctahedra, corners with eight equivalent PtAl12 cuboctahedra, edges with twenty-four AlAl8Pt4 cuboctahedra, faces with six equivalent PtAl12 cuboctahedra, and faces with twelve AlAl8Pt4 cuboctahedra.
DOI: 10.17188/1757558
title: Materials Data on ZnS 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: 10.17188/1757559
title: Materials Data on Tb2(Ga3Ru)3 by Materials Project

description: Tb2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.62 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.98 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1757561
title: Materials Data on Eu5Pt2 by Materials Project

description: Eu5Pt2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 2.99–3.60 Å. In the second Eu site, Eu is bonded to four equivalent Pt atoms to form distorted edge-sharing EuPt4 tetrahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Eu–Pt bond lengths. In the third Eu site, Eu is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Eu–Pt bond distances ranging from 3.05–3.25 Å. Pt is bonded in a 8-coordinate geometry to eight Eu atoms.
DOI: 10.17188/1757562
title: Materials Data on CaTiBiO5 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: 10.17188/1757563
title: Materials Data on Sm3Al2(Ni2H3)3 by Materials Project

description: Sm3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to six H atoms. There are a spread of Sm–H bond distances ranging from 2.13–2.53 Å. Ni is bonded in a 2-coordinate geometry to three H atoms. There is two shorter (1.72 Å) and one longer (2.14 Å) Ni–H bond length. Al is bonded in a distorted linear geometry to two equivalent H atoms. Both Al–H bond lengths are 1.85 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Sm and one Al atom to form HSm3Al tetrahedra that share corners with three equivalent HSm2Ni4 octahedra, corners with four equivalent HSm3Al tetrahedra, edges with three equivalent HSm3Al tetrahedra, and a faceface with one HSm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H site, H is bonded to four equivalent Ni atoms to form HNi4 tetrahedra that share corners with four equivalent HNi4 tetrahedra and edges with two equivalent HSm2Ni4 octahedra. In the third H site, H is bonded to two equivalent Sm and four equivalent Ni atoms to form HSm2Ni4 octahedra that share corners with two equivalent HSm6 octahedra, corners with eight equivalent HSm3Al tetrahedra, and edges with four equivalent HNi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H site, H is bonded to six equivalent Sm atoms to form HSm6 octahedra that share corners with six equivalent HSm2Ni4 octahedra and faces with eight equivalent HSm3Al tetrahedra. The corner-sharing octahedral tilt angles are 0°.