cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672562
title: Materials Data on Na2BiAsCO7 by Materials Project

description: Na2CBiAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.74 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.63 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one C4+, and one Bi3+ atom to form distorted corner-sharing ONa2BiC trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Bi3+, and one As5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Bi3+, and one As5+ atom to form distorted corner-sharing ONa2BiAs tetrahedra.
DOI: 10.17188/1672563
title: Materials Data on Br by Materials Project

description: Br is Cubic alpha N2-like structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixty-four bromine molecules. Br is bonded in a single-bond geometry to one Br atom. The Br–Br bond length is 2.32 Å.
DOI: 10.17188/1672564
title: Materials Data on Tm6Al43Mo4 by Materials Project

description: Tm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and six Al atoms.
DOI: 10.17188/1672565
title: Materials Data on Cu7S2O21 by Materials Project

description: (Cu7(SO10)2)2O2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one water molecule and one Cu7(SO10)2 sheet oriented in the (0, 0, 1) direction. In the Cu7(SO10)2 sheet, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one SO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.34 Å. In the second Cu site, Cu is bonded to six equivalent O atoms to form edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.88 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.47 Å) and one longer (1.54 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cu atoms. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Cu and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cu atoms.
DOI: 10.17188/1672566
title: Materials Data on NaPtN 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: 10.17188/1672567
title: Materials Data on ErBPd2Rh by Materials Project

description: ErRhPd2B is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to four equivalent Rh and eight equivalent Pd atoms to form ErPd8Rh4 cuboctahedra that share corners with twelve equivalent ErPd8Rh4 cuboctahedra, faces with six equivalent ErPd8Rh4 cuboctahedra, and faces with eight equivalent BPd4Rh2 octahedra. All Er–Rh bond lengths are 3.05 Å. All Er–Pd bond lengths are 3.00 Å. Rh is bonded in a distorted linear geometry to four equivalent Er and two equivalent B atoms. Both Rh–B bond lengths are 2.08 Å. Pd is bonded to four equivalent Er and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing PdEr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Pd–B bond lengths are 2.16 Å. B is bonded to two equivalent Rh and four equivalent Pd atoms to form BPd4Rh2 octahedra that share corners with six equivalent BPd4Rh2 octahedra and faces with eight equivalent ErPd8Rh4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1672568
title: Materials Data on CaYPb2 by Materials Project

description: CaYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYPb2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pb atoms. Both Ca–Pb bond lengths are 3.06 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 2.94 Å. Pb is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.17188/1672569
title: Materials Data on Mn2AlMo by Materials Project

description: MoMn2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MoMn2Al ribbons oriented in the (0, 1, 0) direction. Mo is bonded in a linear geometry to two equivalent Mn atoms. Both Mo–Mn bond lengths are 2.89 Å. Mn is bonded in a linear geometry to one Mo and one Al atom. The Mn–Al bond length is 2.48 Å. Al is bonded in a linear geometry to two equivalent Mn atoms.
DOI: 10.17188/1672570
title: Materials Data on SnH6CI3N by Materials Project

description: CH3NH3SnI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one SnI3 framework. In the SnI3 framework, Sn4+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are four shorter (3.22 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1672571
title: Materials Data on LiMoP4O13 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: 10.17188/1672572
title: Materials Data on Li4V3P8O29 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: 10.17188/1672576
title: Materials Data on Mg6ZnW by Materials Project

description: Mg6WZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent W, and two equivalent Zn atoms to form distorted MgMg8Zn2W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with four equivalent ZnMg10W2 cuboctahedra, corners with ten equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with six MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.03 Å. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–W bond lengths. There are one shorter (3.02 Å) and one longer (3.08 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent W, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.21 Å. Both Mg–W bond lengths are 2.96 Å. Both Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with six equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg10W2 cuboctahedra, edges with eight equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, faces with six MgMg8Zn2W2 cuboctahedra, and faces with six equivalent WMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. Both Mg–Zn bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to ten Mg and two equivalent Zn atoms to form WMg10Zn2 cuboctahedra that share corners with four equivalent ZnMg10W2 cuboctahedra, corners with six equivalent WMg10Zn2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent ZnMg10W2 cuboctahedra, edges with four equivalent MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with ten MgMg8Zn2W2 cuboctahedra. Both W–Zn bond lengths are 3.00 Å. Zn is bonded to ten Mg and two equivalent W atoms to form ZnMg10W2 cuboctahedra that share corners with four equivalent WMg10Zn2 cuboctahedra, corners with six equivalent ZnMg10W2 cuboctahedra, corners with eight equivalent MgMg8Zn2W2 cuboctahedra, edges with two equivalent WMg10Zn2 cuboctahedra, edges with eight MgMg8Zn2W2 cuboctahedra, faces with two equivalent WMg10Zn2 cuboctahedra, faces with two equivalent ZnMg10W2 cuboctahedra, and faces with six MgMg8Zn2W2 cuboctahedra.
DOI: 10.17188/1672577
title: Materials Data on Mg6ZrC by Materials Project

description: Mg6ZrC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. There are two shorter (2.99 Å) and two longer (3.36 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.44 Å. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Mg and two equivalent C atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–C bond lengths are 2.71 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms. Both Mg–Mg bond lengths are 2.80 Å. Both Mg–Zr bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and two equivalent C atoms. Both Zr–C bond lengths are 2.87 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Zr atoms.
DOI: 10.17188/1672578
title: Materials Data on K2AlSn(PO4)3 by Materials Project

description: K2AlSn(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.17 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.93 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1672580
title: Materials Data on Np(IO3)2 by Materials Project

description: Np(O3I)2 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Np is bonded in an octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.89–2.24 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Np and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Np and one I atom. The O–I bond length is 2.47 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Np and one I atom. The O–I bond length is 1.95 Å. I is bonded in a T-shaped geometry to three O atoms.
DOI: 10.17188/1672581
title: Materials Data on TbMgTl by Materials Project

description: MgTbTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.93 Å) and two longer (2.99 Å) Mg–Tl bond lengths. Tb is bonded in a 5-coordinate geometry to five Tl atoms. All Tb–Tl bond lengths are 3.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Tb atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.
DOI: 10.17188/1672582
title: Materials Data on GdZr by Materials Project

description: GdZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Gd and six equivalent Zr atoms to form GdGd6Zr6 cuboctahedra that share corners with eighteen equivalent GdGd6Zr6 cuboctahedra, edges with six equivalent GdGd6Zr6 cuboctahedra, edges with twelve equivalent ZrGd6Zr6 cuboctahedra, faces with eight equivalent GdGd6Zr6 cuboctahedra, and faces with twelve equivalent ZrGd6Zr6 cuboctahedra. All Gd–Gd bond lengths are 3.39 Å. All Gd–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Gd and six equivalent Zr atoms to form ZrGd6Zr6 cuboctahedra that share corners with eighteen equivalent ZrGd6Zr6 cuboctahedra, edges with six equivalent ZrGd6Zr6 cuboctahedra, edges with twelve equivalent GdGd6Zr6 cuboctahedra, faces with eight equivalent ZrGd6Zr6 cuboctahedra, and faces with twelve equivalent GdGd6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.
DOI: 10.17188/1672583
title: Materials Data on Ca2SiO5 by Materials Project

description: Ca2SiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the tenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids.
DOI: 10.17188/1672584
title: Materials Data on K3AsBr6 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: 10.17188/1672585
title: Materials Data on Y12Re5C6 by Materials Project

description: Y12Re5C6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Re and two equivalent C atoms. The Y–Re bond length is 3.00 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Y–C bond lengths. In the third Y site, Y is bonded in a distorted L-shaped geometry to four equivalent Re and two equivalent C atoms. All Y–Re bond lengths are 3.11 Å. Both Y–C bond lengths are 2.45 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to six Y and two equivalent Re atoms. Both Re–Re bond lengths are 2.46 Å. In the second Re site, Re is bonded in a trigonal planar geometry to three equivalent C atoms. All Re–C bond lengths are 1.93 Å. C is bonded to five Y and one Re atom to form a mixture of distorted edge and corner-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 9–47°.
DOI: 10.17188/1672586
title: Materials Data on LiFe(SiO3)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: 10.17188/1672587
title: Materials Data on GaN 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: 10.17188/1672588
title: Materials Data on SrInCu3Se4 by Materials Project

description: SrCu3InSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent Se2- atoms to form SrSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Sr–Se bond lengths are 2.86 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.64 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent SrSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.53 Å. Se2- is bonded to one Sr2+, three equivalent Cu1+, and one In3+ atom to form a mixture of distorted corner and edge-sharing SeSrInCu3 trigonal bipyramids.
DOI: 10.17188/1672590
title: Materials Data on AcLa by Materials Project

description: AcLa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ac is bonded to six equivalent Ac and six equivalent La atoms to form AcAc6La6 cuboctahedra that share corners with eighteen equivalent AcAc6La6 cuboctahedra, edges with six equivalent AcAc6La6 cuboctahedra, edges with twelve equivalent LaAc6La6 cuboctahedra, faces with eight equivalent AcAc6La6 cuboctahedra, and faces with twelve equivalent LaAc6La6 cuboctahedra. All Ac–Ac bond lengths are 3.93 Å. All Ac–La bond lengths are 3.87 Å. La is bonded to six equivalent Ac and six equivalent La atoms to form LaAc6La6 cuboctahedra that share corners with eighteen equivalent LaAc6La6 cuboctahedra, edges with six equivalent LaAc6La6 cuboctahedra, edges with twelve equivalent AcAc6La6 cuboctahedra, faces with eight equivalent LaAc6La6 cuboctahedra, and faces with twelve equivalent AcAc6La6 cuboctahedra. All La–La bond lengths are 3.93 Å.