cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712344
title: Materials Data on UAlRu by Materials Project

description: URuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) U–Ru bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of U–Ru bond distances ranging from 2.86–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six U and three Al atoms. All Ru–Al bond lengths are 2.65 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to three U and six Al atoms. There are two shorter (2.62 Å) and four longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra. In the second Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra.
DOI: 10.17188/1712345
title: Materials Data on La2Co2Si by Materials Project

description: La2Co2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Si atoms. There are a spread of La–Co bond distances ranging from 2.97–3.18 Å. There are a spread of La–Si bond distances ranging from 3.22–3.33 Å. Co is bonded in a 9-coordinate geometry to six equivalent La, two equivalent Co, and one Si atom. There are one shorter (2.32 Å) and one longer (2.37 Å) Co–Co bond lengths. The Co–Si bond length is 2.59 Å. Si is bonded in a distorted q6 geometry to eight equivalent La and two equivalent Co atoms.
DOI: 10.17188/1712346
title: Materials Data on Hf3NiSb7 by Materials Project

description: Hf3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.98–3.16 Å. In the second Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.40 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.15 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.58–2.74 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Hf4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Hf4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Hf4+ and one Ni2+ atom.
DOI: 10.17188/1712347
title: Materials Data on NbBr3O by Materials Project

description: NbOBr3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NbOBr3 ribbons oriented in the (1, 0, 0) direction. Nb5+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Br1- atoms. There is one shorter (1.81 Å) and one longer (2.18 Å) Nb–O bond length. There are two shorter (2.46 Å) and two longer (2.74 Å) Nb–Br bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1712348
title: Materials Data on Ho2Cu4Br13N3 by Materials Project

description: Ho2Cu4N3Br13 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent CuBr4 tetrahedra. All Ho–Br bond lengths are 2.79 Å. Cu2+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with three equivalent HoBr6 octahedra and corners with three equivalent CuBr4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.40 Å) and one longer (2.50 Å) Cu–Br bond lengths. N+0.33- is bonded in a square co-planar geometry to four equivalent Br1- atoms. All N–Br bond lengths are 3.49 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cu2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ho3+, one Cu2+, and one N+0.33- atom.
DOI: 10.17188/1712349
title: Materials Data on ZnCu3NiSe4 by Materials Project

description: NiCu3ZnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ni–Se bond lengths are 2.40 Å. Cu+1.33+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent NiSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.47 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Ni2+, three equivalent Cu+1.33+, and one Zn2+ atom.
DOI: 10.17188/1712350
title: Materials Data on BaSrSm(CuO2)3 by Materials Project

description: BaSrSm(CuO2)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.95 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.80 Å) Sr–O bond lengths. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.48 Å) Sm–O bond lengths. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.51 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.36 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.83 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1712351
title: Materials Data on Gd3(P3Pd10)2 by Materials Project

description: Gd3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to sixteen Pd atoms to form distorted GdPd16 tetrahedra that share edges with six equivalent GdPd16 tetrahedra and faces with four equivalent GdP6Pd12 cuboctahedra. There are four shorter (2.88 Å) and twelve longer (3.36 Å) Gd–Pd bond lengths. In the second Gd site, Gd is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing GdP6Pd12 cuboctahedra. All Gd–Pd bond lengths are 3.01 Å. All Gd–P bond lengths are 3.23 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Gd, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.06 Å. All Pd–P bond lengths are 2.51 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Gd, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.40 Å. P is bonded in a 9-coordinate geometry to one Gd and eight Pd atoms.
DOI: 10.17188/1712352
title: Materials Data on TbGa3Ni by Materials Project

description: TbNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Tb–Ni bond lengths are 3.27 Å. There are a spread of Tb–Ga bond distances ranging from 3.08–3.30 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Tb and five Ga atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Tb, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tb, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1712353
title: Materials Data on HoGaCo by Materials Project

description: HoCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Ho–Co bond distances ranging from 2.81–2.92 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.07 Å. Co is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Ga atoms. There are one shorter (2.48 Å) and three longer (2.50 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Co atoms.
DOI: 10.17188/1712354
title: Materials Data on Li3Mn4VO8 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: 10.17188/1712355
title: Materials Data on Li4Cr3FeO8 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: 10.17188/1712356
title: Materials Data on SrGd2Co2O7 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: 10.17188/1712357
title: Materials Data on Zn2BiO6 by Materials Project

description: Zn2BiO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Zn–O bond distances ranging from 2.03–2.07 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one Bi atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Bi atom.
DOI: 10.17188/1712358
title: Materials Data on NaCdCuSe2 by Materials Project

description: NaCuCdSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five Se2- atoms to form edge-sharing NaSe5 square pyramids. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. Cu1+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Cu–Se bond lengths. Cd2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+, two equivalent Cu1+, and one Cd2+ atom to form SeNa3CdCu2 octahedra that share corners with seven equivalent SeNa2CdCu2 square pyramids, edges with four equivalent SeNa3CdCu2 octahedra, and edges with two equivalent SeNa2CdCu2 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+, two equivalent Cu1+, and one Cd2+ atom to form SeNa2CdCu2 square pyramids that share corners with seven equivalent SeNa3CdCu2 octahedra, edges with two equivalent SeNa3CdCu2 octahedra, and edges with two equivalent SeNa2CdCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–77°.
DOI: 10.17188/1712359
title: Materials Data on GaH by Materials Project

description: GaH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ga is bonded to four equivalent H atoms to form corner-sharing GaH4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.07 Å) Ga–H bond lengths. H is bonded to four equivalent Ga atoms to form corner-sharing HGa4 tetrahedra.
DOI: 10.17188/1712360
title: Materials Data on H5CN7O2 by Materials Project

description: CN5O2NH2NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 5-nitro-2h-tetrazole molecules, four ammonia molecules, and four ammonia molecules.
DOI: 10.17188/1712362
title: Materials Data on Tm4Ga12Pd by Materials Project

description: Tm4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with twelve equivalent TmGa12 cuboctahedra, edges with twelve equivalent GaTm4Ga8 cuboctahedra, faces with six equivalent TmGa12 cuboctahedra, faces with six equivalent GaTm4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Tm–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaTm4Ga8 cuboctahedra and faces with eight equivalent TmGa12 cuboctahedra. All Pd–Ga bond lengths are 2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with six equivalent GaTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tm, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1712363
title: Materials Data on Cs2NaSbBr6 by Materials Project

description: Cs2NaSbBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Cs–Br bond lengths are 4.09 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.96 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.82 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sb3+ atom.
DOI: 10.17188/1712364
title: Materials Data on Ti9Fe23O48 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: 10.17188/1712365
title: Materials Data on Ho2CuPt by Materials Project

description: Ho2PtCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Cu atoms. All Ho–Pt bond lengths are 3.00 Å. All Ho–Cu bond lengths are 3.00 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1712366
title: Materials Data on Sr3Zr by Materials Project

description: Sr3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Zr atoms to form SrSr8Zr4 cuboctahedra that share corners with twelve equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Zr4 cuboctahedra. All Sr–Sr bond lengths are 3.92 Å. All Sr–Zr bond lengths are 3.92 Å. Zr is bonded to twelve equivalent Sr atoms to form ZrSr12 cuboctahedra that share corners with twelve equivalent ZrSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Zr4 cuboctahedra, faces with six equivalent ZrSr12 cuboctahedra, and faces with twelve equivalent SrSr8Zr4 cuboctahedra.
DOI: 10.17188/1712367
title: Materials Data on VIn(TeO4)2 by Materials Project

description: VIn(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one VIn(TeO4)2 sheet oriented in the (1, 0, 0) direction. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of V–O bond distances ranging from 1.65–1.85 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–O bond distances ranging from 2.10–2.25 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.18 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.94 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one In3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom.
DOI: 10.17188/1712368
title: Materials Data on Cs2KAsCl6 by Materials Project

description: Cs2KAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.93 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.52 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one As3+ atom.