cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268762
title: Materials Data on Hf2P2O9 by Materials Project

description: Hf2P2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven O2- atoms to form HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one HfO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Hf–O bond distances ranging from 2.05–2.33 Å. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one HfO6 octahedra, and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Hf–O bond distances ranging from 2.01–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra, a cornercorner with one HfO7 pentagonal bipyramid, and an edgeedge with one HfO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–28°. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one HfO6 octahedra and corners with three equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Hf4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1268763
title: Materials Data on CrCuS2 by Materials Project

description: CuCrS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.33 Å) and three longer (2.39 Å) Cr–S bond lengths. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.35 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom.
DOI: 10.17188/1268764
title: Materials Data on La2CO5 by Materials Project

description: La2O2CO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.94 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.97 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1268765
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P622 space group. The structure is three-dimensional. Si4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268767
title: Materials Data on Ba2UCu2S5 by Materials Project

description: Ba2Cu2US5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.54 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share edges with two equivalent US6 octahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.67 Å) and four longer (2.75 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent US6 octahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one U4+, and two equivalent Cu1+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Cu1+ atoms to form edge-sharing SBa4Cu2 octahedra.
DOI: 10.17188/1268768
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.81–3.23 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1268770
title: Materials Data on LiHo(PO3)4 by Materials Project

description: LiHoP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ho3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one P5+ atom.
DOI: 10.17188/1268771
title: Materials Data on SrCuH6O5 by Materials Project

description: SrCuH6O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. There are three 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 0.97 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cu2+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one H1+ atom.
DOI: 10.17188/1268772
title: Materials Data on V(MoS2)2 by Materials Project

description: VMo2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent VS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are four shorter (2.43 Å) and two longer (2.44 Å) V–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one V4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Mo2+ atoms.
DOI: 10.17188/1268773
title: Materials Data on CsAu(SO4)2 by Materials Project

description: CsAu(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.68 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1268774
title: Materials Data on Rb2FeF5 by Materials Project

description: Rb2FeF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.23 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–F bond distances ranging from 1.92–2.08 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Rb1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Fe3+ atom.
DOI: 10.17188/1268775
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.
DOI: 10.17188/1268776
title: Materials Data on BaSi2(BO4)2 by Materials Project

description: BaB2Si2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent BO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one B3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268777
title: Materials Data on K2S2NO7 by Materials Project

description: K2NS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.72–3.35 Å. N is bonded in a trigonal planar geometry to two S and one O atom. There is one shorter (1.85 Å) and one longer (1.86 Å) N–S bond length. The N–O bond length is 1.26 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. In the second S site, S is bonded to one N and three O atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.47 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom.
DOI: 10.17188/1268778
title: Materials Data on TcO3F by Materials Project

description: TcO3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TcO3F sheet oriented in the (1, 0, 0) direction. Tc7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Tc–O bond distances ranging from 1.70–2.38 Å. There are one shorter (2.07 Å) and one longer (2.19 Å) Tc–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tc7+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Tc7+ atoms.
DOI: 10.17188/1268779
title: Materials Data on NaVF3 (SG:221) 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: 10.17188/1268780
title: Materials Data on K6NaAu2IO8 by Materials Project

description: K6NaAu2O8I crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.01 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.66 Å) and two longer (2.73 Å) K–O bond lengths. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. In the second Au5+ site, Au5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+, one Na1+, and one I1- atom to form a mixture of distorted edge, corner, and face-sharing OK4NaI octahedra. The corner-sharing octahedra tilt angles range from 0–58°. The O–I bond length is 1.93 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Au5+ atoms. In the third O2- site, O2- is bonded to four K1+, one Na1+, and one I1- atom to form a mixture of distorted edge, corner, and face-sharing OK4NaI octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The O–I bond length is 1.92 Å. In the fourth O2- site, O2- is bonded to four K1+, one Na1+, and one I1- atom to form a mixture of distorted edge, corner, and face-sharing OK4NaI octahedra. The corner-sharing octahedra tilt angles range from 0–58°. The O–I bond length is 1.94 Å. I1- is bonded in an octahedral geometry to six O2- atoms.