cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714225
title: Materials Data on Tb2NiGe6 by Materials Project

description: Tb2NiGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.98–3.18 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.12 Å. There are a spread of Tb–Ge bond distances ranging from 3.05–3.33 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.37 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.86 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. All Ge–Ge bond lengths are 2.86 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1714227
title: Materials Data on Ag2IOF by Materials Project

description: Ag2OIF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 2-coordinate geometry to one O2-, two equivalent I1-, and one F1- atom. The Ag–O bond length is 2.13 Å. There are one shorter (2.81 Å) and one longer (2.91 Å) Ag–I bond lengths. The Ag–F bond length is 2.22 Å. In the second Ag2+ site, Ag2+ is bonded in a 2-coordinate geometry to one O2-, two equivalent I1-, and one F1- atom. The Ag–O bond length is 2.13 Å. There are one shorter (2.79 Å) and one longer (2.94 Å) Ag–I bond lengths. The Ag–F bond length is 2.36 Å. O2- is bonded in a 4-coordinate geometry to two Ag2+ and two equivalent F1- atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) O–F bond lengths. I1- is bonded in a 4-coordinate geometry to four Ag2+ atoms. F1- is bonded in a 2-coordinate geometry to two Ag2+ and two equivalent O2- atoms.
DOI: 10.17188/1714228
title: Materials Data on Er3Cu3Sb4 by Materials Project

description: Er3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.27 Å) and four longer (3.34 Å) Er–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.65 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Er3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1714229
title: Materials Data on Li4Ti2Mn3O10 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: 10.17188/1714230
title: Materials Data on Li3MnFe3O8 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: 10.17188/1714231
title: Materials Data on MnAg4(PO4)6 by Materials Project

description: MnAg4(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.76 Å) and four longer (2.01 Å) Mn–O bond length. There are two inequivalent Ag+2.75+ sites. In the first Ag+2.75+ site, Ag+2.75+ is bonded to five O2- atoms to form AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.21–2.43 Å. In the second Ag+2.75+ site, Ag+2.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.90 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+2.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag+2.75+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag+2.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag+2.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn7+ and one Ag+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+ and one O2- atom.
DOI: 10.17188/1714232
title: Materials Data on BeSiO3 by Materials Project

description: BeSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to twelve equivalent O2- atoms to form BeO12 cuboctahedra that share corners with twelve equivalent BeO12 cuboctahedra, faces with six equivalent BeO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Be–O bond lengths are 2.46 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent BeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.74 Å. O2- is bonded in a distorted linear geometry to four equivalent Be2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1714234
title: Materials Data on PtN4Cl2O by Materials Project

description: PtN4OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent N+0.50+ atoms. All Pt–N bond lengths are 1.96 Å. N+0.50+ is bonded in a 5-coordinate geometry to one Pt2+ and four equivalent Cl1- atoms. All N–Cl bond lengths are 2.53 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All O–Cl bond lengths are 2.88 Å. Cl1- is bonded in a 8-coordinate geometry to eight equivalent N+0.50+ and two equivalent O2- atoms.
DOI: 10.17188/1714235
title: Materials Data on AlFeF5 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: 10.17188/1714236
title: Materials Data on Ba5(FeN2)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: 10.17188/1714237
title: Materials Data on Fe10O11F9 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: 10.17188/1714238
title: Materials Data on LiCdSb by Materials Project

description: LiCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four cadmium molecules and one (SbLi)1 framework. In the (SbLi)1 framework, Li1+ is bonded to four equivalent Sb3- atoms to form corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.80 Å. Sb3- is bonded to four equivalent Li1+ atoms to form distorted corner-sharing SbLi4 tetrahedra.
DOI: 10.17188/1714239
title: Materials Data on LiVCrP2(HO5)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: 10.17188/1714241
title: Materials Data on SrC6(BrO4)2 by Materials Project

description: SrC6(O4Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two SrC6(O4Br)2 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded to seven O2- atoms to form distorted edge-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one Br1- atom. The C–Br bond length is 1.88 Å. In the second C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the third C+2.67+ site, C+2.67+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both O–O bond lengths are 3.17 Å. Both O–Br bond lengths are 3.61 Å. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one C+2.67+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. Br1- is bonded in a single-bond geometry to one C+2.67+ and one O2- atom.
DOI: 10.17188/1714242
title: Materials Data on Dy3Cu3Sb4 by Materials Project

description: Dy3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.28 Å) and four longer (3.35 Å) Dy–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.66 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1714243
title: Materials Data on MgBr6 by Materials Project

description: MgBr4(Br)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and two MgBr4 clusters. In each MgBr4 cluster, Mg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Br atoms. All Mg–Br bond lengths are 2.51 Å. Br is bonded in a single-bond geometry to one Mg atom.
DOI: 10.17188/1714244
title: Materials Data on PmMg3 by Materials Project

description: Mg3Pm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Pm atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Pm bond lengths are 3.70 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pm atoms. All Mg–Pm bond lengths are 3.20 Å. Pm is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1714245
title: Materials Data on Dy8Ga3Co by Materials Project

description: Dy8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and three equivalent Ga atoms to form distorted DyGa3Co trigonal pyramids that share a cornercorner with one DyGa6 octahedra, corners with two equivalent DyGa3Co tetrahedra, corners with eight equivalent DyGa3Co trigonal pyramids, an edgeedge with one DyGa6 octahedra, an edgeedge with one DyGa3Co tetrahedra, and a faceface with one DyGa6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Dy–Co bond length is 2.83 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to one Co and three equivalent Ga atoms to form distorted DyGa3Co tetrahedra that share corners with six equivalent DyGa6 octahedra, corners with six equivalent DyGa3Co trigonal pyramids, and edges with three equivalent DyGa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–46°. The Dy–Co bond length is 2.65 Å. All Dy–Ga bond lengths are 3.09 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to one Co and two equivalent Ga atoms. The Dy–Co bond length is 2.79 Å. Both Dy–Ga bond lengths are 3.17 Å. In the fourth Dy site, Dy is bonded to six equivalent Ga atoms to form distorted DyGa6 octahedra that share corners with six equivalent DyGa3Co tetrahedra, corners with three equivalent DyGa3Co trigonal pyramids, edges with three equivalent DyGa3Co trigonal pyramids, faces with two equivalent DyGa6 octahedra, and faces with three equivalent DyGa3Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.40 Å) Dy–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Dy atoms. Ga is bonded in a 11-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1714247
title: Materials Data on Nb2N by Materials Project

description: Nb2N is beta Vanadium nitride structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Nb is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.17 Å) and two longer (2.18 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N is bonded to six equivalent Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1714248
title: Materials Data on SmVO4 by Materials Project

description: SmVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.46 Å) Sm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one V5+ atom.
DOI: 10.17188/1714249
title: Materials Data on LaTa3 by Materials Project

description: LaTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to twelve equivalent Ta atoms to form a mixture of distorted face and corner-sharing LaTa12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.35 Å) La–Ta bond lengths. Ta is bonded in a 12-coordinate geometry to four equivalent La and six equivalent Ta atoms. There are two shorter (2.74 Å) and four longer (3.00 Å) Ta–Ta bond lengths.
DOI: 10.17188/1714250
title: Materials Data on KTlF3 by Materials Project

description: KTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlF3 framework. In the TlF3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.59 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.20 Å. F is bonded in a linear geometry to two Tl atoms.
DOI: 10.17188/1714251
title: Materials Data on Ti2Mn3Cr3O16 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: 10.17188/1714253
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1714254
title: Materials Data on YScIn2 by Materials Project

description: YScIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScIn2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent In atoms. Both Y–In bond lengths are 2.96 Å. Sc is bonded in a linear geometry to two equivalent In atoms. Both Sc–In bond lengths are 2.85 Å. In is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1714255
title: Materials Data on NiHgO2 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: 10.17188/1714256
title: Materials Data on Rb2TlNiF6 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: 10.17188/1714257
title: Materials Data on Ti2Si(H2O3)3 by Materials Project

description: Ti2SiH2O7(H2O)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of sixteen water molecules and one Ti2SiH2O7 framework. In the Ti2SiH2O7 framework, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Si4+ atom.
DOI: 10.17188/1714258
title: Materials Data on TcW2C by Materials Project

description: W2TcC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2TcC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.13 Å. In the second W+3.50+ site, W+3.50+ is bonded to three equivalent Tc3- and three equivalent C4- atoms to form distorted edge-sharing WTc3C3 octahedra. All W–Tc bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the third W+3.50+ site, W+3.50+ is bonded in a 6-coordinate geometry to six Tc3- atoms. There are three shorter (2.73 Å) and three longer (2.88 Å) W–Tc bond lengths. In the fourth W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.12 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 12-coordinate geometry to six W+3.50+ atoms. In the second Tc3- site, Tc3- is bonded in a 3-coordinate geometry to three equivalent W+3.50+ and three equivalent C4- atoms. All Tc–C bond lengths are 2.08 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent W+3.50+ and three equivalent Tc3- atoms to form edge-sharing CTc3W3 octahedra. In the second C4- site, C4- is bonded to six W+3.50+ atoms to form edge-sharing CW6 octahedra.
DOI: 10.17188/1714259
title: Materials Data on Zr2Al3Cr by Materials Project

description: Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Al atoms. There are three shorter (3.21 Å) and one longer (3.29 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 3.09 Å. There are three shorter (3.03 Å) and six longer (3.12 Å) Zr–Al bond lengths. Cr is bonded to six equivalent Zr and six equivalent Al atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent CrZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent CrZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Cr2 cuboctahedra. All Cr–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent CrZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent AlZr6Al4Cr2 cuboctahedra, faces with six equivalent CrZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Cr2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.