cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707531
title: Materials Data on LiVF6 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: 10.17188/1707532
title: Materials Data on Mo by Materials Project

description: Mo is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to twelve Mo atoms to form a mixture of corner, edge, and face-sharing MoMo12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.82 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to twelve Mo atoms to form a mixture of corner, edge, and face-sharing MoMo12 cuboctahedra. All Mo–Mo bond lengths are 2.82 Å.
DOI: 10.17188/1707533
title: Materials Data on NpAlO3 by Materials Project

description: NpAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Np–O bond lengths are 2.66 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1707534
title: Materials Data on Li2Cr(PO4)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: 10.17188/1707536
title: Materials Data on CaFeF5 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: 10.17188/1707537
title: Materials Data on SrYb by Materials Project

description: SrYb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Yb atoms to form SrSr6Yb6 cuboctahedra that share corners with eighteen equivalent SrSr6Yb6 cuboctahedra, edges with six equivalent SrSr6Yb6 cuboctahedra, edges with twelve equivalent YbSr6Yb6 cuboctahedra, faces with eight equivalent SrSr6Yb6 cuboctahedra, and faces with twelve equivalent YbSr6Yb6 cuboctahedra. All Sr–Sr bond lengths are 4.14 Å. All Sr–Yb bond lengths are 4.05 Å. Yb is bonded to six equivalent Sr and six equivalent Yb atoms to form YbSr6Yb6 cuboctahedra that share corners with eighteen equivalent YbSr6Yb6 cuboctahedra, edges with six equivalent YbSr6Yb6 cuboctahedra, edges with twelve equivalent SrSr6Yb6 cuboctahedra, faces with eight equivalent YbSr6Yb6 cuboctahedra, and faces with twelve equivalent SrSr6Yb6 cuboctahedra. All Yb–Yb bond lengths are 4.14 Å.
DOI: 10.17188/1707538
title: Materials Data on Mg2Ta4O9 by Materials Project

description: Mg2Ta4O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with nine TaO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (1.99 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with six equivalent MgO6 octahedra, edges with three equivalent TaO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are three shorter (2.11 Å) and three longer (2.19 Å) Ta–O bond lengths. In the second Ta+3.50+ site, Ta+3.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six TaO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (2.06 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Ta+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ta+3.50+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ta2 trigonal pyramids.
DOI: 10.17188/1707539
title: Materials Data on UH14C6(NO2)6 by Materials Project

description: (UC4H2O11)2(CN3H6)4O2 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four guanidinium molecules, two water molecules, and two UC4H2O11 clusters. In each UC4H2O11 cluster, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one U4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C4+ atom.
DOI: 10.17188/1707541
title: Materials Data on ZnRe by Materials Project

description: ReZn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Zn atoms to form ReZn6Re6 cuboctahedra that share corners with eighteen equivalent ReZn6Re6 cuboctahedra, edges with six equivalent ReZn6Re6 cuboctahedra, edges with twelve equivalent ZnZn6Re6 cuboctahedra, faces with eight equivalent ReZn6Re6 cuboctahedra, and faces with twelve equivalent ZnZn6Re6 cuboctahedra. All Re–Re bond lengths are 2.75 Å. All Re–Zn bond lengths are 2.75 Å. Zn is bonded to six equivalent Re and six equivalent Zn atoms to form ZnZn6Re6 cuboctahedra that share corners with eighteen equivalent ZnZn6Re6 cuboctahedra, edges with six equivalent ZnZn6Re6 cuboctahedra, edges with twelve equivalent ReZn6Re6 cuboctahedra, faces with eight equivalent ZnZn6Re6 cuboctahedra, and faces with twelve equivalent ReZn6Re6 cuboctahedra. All Zn–Zn bond lengths are 2.75 Å.
DOI: 10.17188/1707542
title: Materials Data on Li2NiP2O7 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: 10.17188/1707543
title: Materials Data on LiLaGe2 by Materials Project

description: LiLaGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.62–2.76 Å. La is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of La–Ge bond distances ranging from 3.16–3.46 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent La, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent La, and two equivalent Ge atoms.
DOI: 10.17188/1707544
title: Materials Data on Ca3Y2N4 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: 10.17188/1707545
title: Materials Data on Sr3CaI8 by Materials Project

description: Sr3CaI8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.49 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.42 Å. I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.
DOI: 10.17188/1707546
title: Materials Data on Sc7P3 by Materials Project

description: Sc7P3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent P atoms. All Sc–P bond lengths are 2.66 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent P atoms. There are two shorter (2.71 Å) and two longer (3.05 Å) Sc–P bond lengths. In the third Sc site, Sc is bonded in a distorted T-shaped geometry to three equivalent P atoms. There are two shorter (2.64 Å) and one longer (2.71 Å) Sc–P bond lengths. P is bonded in a 6-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1707547
title: Materials Data on PrMnNi4 by Materials Project

description: PrMnNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to three equivalent Mn and fifteen Ni atoms. All Pr–Mn bond lengths are 2.91 Å. There are three shorter (2.91 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Mn is bonded to three equivalent Pr and nine Ni atoms to form distorted MnPr3Ni9 cuboctahedra that share corners with twenty-one NiPr3Mn3Ni6 cuboctahedra, edges with six equivalent MnPr3Ni9 cuboctahedra, faces with two equivalent MnPr3Ni9 cuboctahedra, and faces with twenty-one NiPr3Mn3Ni6 cuboctahedra. There are six shorter (2.47 Å) and three longer (2.91 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Pr, three equivalent Mn, and six equivalent Ni atoms to form NiPr3Mn3Ni6 cuboctahedra that share corners with nine equivalent MnPr3Ni9 cuboctahedra, corners with twelve equivalent NiPr4Mn2Ni6 cuboctahedra, edges with six equivalent NiPr3Mn3Ni6 cuboctahedra, faces with three equivalent MnPr3Ni9 cuboctahedra, and faces with twenty NiPr3Mn3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent Pr, two equivalent Mn, and six Ni atoms to form distorted NiPr4Mn2Ni6 cuboctahedra that share corners with four equivalent MnPr3Ni9 cuboctahedra, corners with twenty NiPr3Mn3Ni6 cuboctahedra, edges with ten equivalent NiPr4Mn2Ni6 cuboctahedra, faces with six equivalent MnPr3Ni9 cuboctahedra, and faces with sixteen NiPr3Mn3Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.55 Å) Ni–Ni bond lengths.
DOI: 10.17188/1707549
title: Materials Data on Sr2UFeO6 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: 10.17188/1707550
title: Materials Data on HgNCl3O by Materials Project

description: HgCl3NO crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four HgCl3 ribbons oriented in the (1, 0, 0) direction and four NO ribbons oriented in the (1, 0, 0) direction. In each HgCl3 ribbon, Hg2+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.40–2.84 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In each NO ribbon, N3+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.49 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent N3+ atoms.
DOI: 10.17188/1707551
title: Materials Data on FeSeO5 by Materials Project

description: FeSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.69–2.08 Å. Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Fe and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1707552
title: Materials Data on SrTi(PO4)2 by Materials Project

description: SrTi(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.60 Å) and four longer (2.67 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1707553
title: Materials Data on Ni5(PO4)4 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: 10.17188/1707554
title: Materials Data on K3Hf by Materials Project

description: K3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.
DOI: 10.17188/1707555
title: Materials Data on Zn3B7IO13 by Materials Project

description: Zn3B7O13I crystallizes in the cubic F-43c space group. The structure is three-dimensional. Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent I1- atoms. All Zn–O bond lengths are 2.08 Å. Both Zn–I bond lengths are 3.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.70 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. I1- is bonded to six equivalent Zn2+ atoms to form corner-sharing IZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1707557
title: Materials Data on La2CeTe4 by Materials Project

description: CeLa2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Te2- atoms to form distorted CeTe8 hexagonal bipyramids that share corners with eight equivalent LaTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, and faces with eight equivalent LaTe8 hexagonal bipyramids. There are four shorter (3.25 Å) and four longer (3.39 Å) Ce–Te bond lengths. La+2.50+ is bonded to eight equivalent Te2- atoms to form distorted LaTe8 hexagonal bipyramids that share corners with four equivalent CeTe8 hexagonal bipyramids, corners with four equivalent LaTe8 hexagonal bipyramids, edges with four equivalent LaTe8 hexagonal bipyramids, faces with four equivalent CeTe8 hexagonal bipyramids, and faces with four equivalent LaTe8 hexagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.26–3.42 Å. Te2- is bonded to two equivalent Ce3+ and four equivalent La+2.50+ atoms to form a mixture of distorted face, edge, and corner-sharing TeLa4Ce2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1707558
title: Materials Data on KHg3 by Materials Project

description: KHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing KHg12 cuboctahedra. All K–Hg bond lengths are 3.58 Å. Hg is bonded in a square co-planar geometry to four equivalent K atoms.
DOI: 10.17188/1707559
title: Materials Data on CrCuS4 by Materials Project

description: CrCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent CrS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with two equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are four shorter (2.38 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu2+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CrS6 octahedra, and corners with four equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of Cu–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr6+, two equivalent Cu2+, and one S2- atom to form distorted SCrCu2S tetrahedra that share a cornercorner with one CrS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with seven equivalent SCrCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cr6+, one Cu2+, and one S2- atom. The S–S bond length is 2.19 Å.
DOI: 10.17188/1707560
title: Materials Data on K3Au3I8 by Materials Project

description: K3Au3I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.07 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.69–3.57 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five I1- atoms. There are a spread of Au–I bond distances ranging from 2.59–3.72 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second I1- site, I1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing IK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.