cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201927
title: Materials Data on As2S2O9 by Materials Project

description: As2S2O9 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four As2S2O9 clusters. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.93 Å. In the second As5+ site, As5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ 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 S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S4+ atom.
DOI: 10.17188/1201928
title: Materials Data on NaNp2F9 by Materials Project

description: NaNp2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.48–2.62 Å. Np4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.24–2.45 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Np4+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Np4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Np4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Np4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Np4+ atoms.
DOI: 10.17188/1201929
title: Materials Data on TeAuI by Materials Project

description: AuTeI crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuTeI sheet oriented in the (0, 0, 1) direction. Au3+ is bonded in a 4-coordinate geometry to three equivalent Te2- and one I1- atom. There are a spread of Au–Te bond distances ranging from 2.68–2.73 Å. The Au–I bond length is 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Au3+ and one I1- atom. The Te–I bond length is 3.60 Å. I1- is bonded in a 2-coordinate geometry to one Au3+ and one Te2- atom.
DOI: 10.17188/1201930
title: Materials Data on K2CdO2 by Materials Project

description: K2CdO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. Cd2+ is bonded to four equivalent O2- atoms to form distorted edge-sharing CdO4 trigonal pyramids. There are two shorter (2.22 Å) and two longer (2.32 Å) Cd–O bond lengths. O2- is bonded to four equivalent K1+ and two equivalent Cd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 48–71°.
DOI: 10.17188/1201931
title: Materials Data on BiF5 by Materials Project

description: BiF5 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two BiF5 ribbons oriented in the (0, 0, 1) direction. Bi5+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.18 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1201932
title: Materials Data on PdI2 by Materials Project

description: PdI2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PdI2 sheet oriented in the (1, 0, 0) direction. Pd2+ is bonded in a 4-coordinate geometry to five I1- atoms. There are a spread of Pd–I bond distances ranging from 2.63–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Pd2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pd2+ atoms.
DOI: 10.17188/1201933
title: Materials Data on Be(B3H7)2 by Materials Project

description: BeB5H13BH is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four BeB5H13 clusters. In each BeB5H13 cluster, Be2+ is bonded in a 4-coordinate geometry to four H+0.71+ atoms. There are a spread of Be–H bond distances ranging from 1.53–1.59 Å. There are five inequivalent B2- sites. In the first B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the fifth B2- site, B2- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. There are thirteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom.
DOI: 10.17188/1201934
title: Materials Data on K2Sb4S7 by Materials Project

description: K2Sb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.78 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.11 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1201935
title: Materials Data on SrAl4 by Materials Project

description: Al4Sr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.42 Å) and eight longer (3.59 Å) Sr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. The Al–Al bond length is 2.62 Å.
DOI: 10.17188/1201936
title: Materials Data on AsXeF7 by Materials Project

description: XeAsF7 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeAsF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.97 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1201937
title: Materials Data on Na6Ge2S7 by Materials Project

description: Na6Ge2S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two NaS6 octahedra, a cornercorner with one GeS4 tetrahedra, edges with four NaS6 octahedra, and edges with three equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Na–S bond distances ranging from 2.89–3.33 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.75 Å) and two longer (2.81 Å) Na–S bond lengths. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four equivalent NaS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–S bond distances ranging from 2.78–3.13 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two NaS6 octahedra, a cornercorner with one GeS4 tetrahedra, and edges with four NaS6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of Ge–S bond distances ranging from 2.21–2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the second S2- site, S2- is bonded to five Na1+ and one Ge4+ atom to form a mixture of corner and edge-sharing SNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1201938
title: Materials Data on In2(PS3)3 by Materials Project

description: In2(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one In2(PS3)3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.83 Å. In the second In+1.50+ site, In+1.50+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.60–2.79 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.09 Å) P–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.
DOI: 10.17188/1201939
title: Materials Data on KAlCl4 by Materials Project

description: KAlCl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.31–3.91 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Al3+ atom.
DOI: 10.17188/1201940
title: Materials Data on Be4B by Materials Project

description: Be4B crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent B atoms to form a mixture of distorted edge and corner-sharing BeB4 tetrahedra. All Be–B bond lengths are 2.05 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to twelve Be and one B atom. There are a spread of Be–Be bond distances ranging from 2.08–2.38 Å. The Be–B bond length is 2.19 Å. In the third Be site, Be is bonded in a distorted bent 120 degrees geometry to four equivalent Be and two equivalent B atoms. Both Be–B bond lengths are 1.92 Å. B is bonded in a 8-coordinate geometry to nine Be atoms.
DOI: 10.17188/1201941
title: Materials Data on AlTl2F5 by Materials Project

description: Tl2AlF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.86–3.19 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–F bond distances ranging from 1.81–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a linear geometry to four equivalent Tl1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1201942
title: Materials Data on Ga2Au by Materials Project

description: AuGa2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Au–Ga bond lengths are 2.70 Å. Ga is bonded to four equivalent Au atoms to form a mixture of corner and edge-sharing GaAu4 tetrahedra.
DOI: 10.17188/1201943
title: Materials Data on PrSi2 by Materials Project

description: PrSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to twelve Si atoms to form a mixture of face and edge-sharing PrSi12 cuboctahedra. There are four shorter (3.16 Å) and eight longer (3.22 Å) Pr–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are two shorter (3.16 Å) and four longer (3.22 Å) Si–Pr bond lengths. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. There are one shorter (2.37 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms.
DOI: 10.17188/1201944
title: Materials Data on Li3ThF7 by Materials Project

description: Li3ThF7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.89 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent LiF4 tetrahedra, corners with four equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. Th4+ is bonded in a 5-coordinate geometry to five F1- atoms. There are one shorter (2.15 Å) and four longer (2.25 Å) Th–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Th4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Th4+ atom.
DOI: 10.17188/1201945
title: Materials Data on UBrN by Materials Project

description: UNBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one UNBr sheet oriented in the (0, 0, 1) direction. U4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent Br1- atoms. All U–N bond lengths are 2.25 Å. All U–Br bond lengths are 3.24 Å. N3- is bonded to four equivalent U4+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.
DOI: 10.17188/1201946
title: Materials Data on UIN by Materials Project

description: UNI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one UNI sheet oriented in the (0, 0, 1) direction. U4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. All U–N bond lengths are 2.26 Å. All U–I bond lengths are 3.40 Å. N3- is bonded to four equivalent U4+ atoms to form a mixture of corner and edge-sharing NU4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.
DOI: 10.17188/1201947
title: Materials Data on K4I2O9 by Materials Project

description: K4O9I2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent IO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All K–O bond lengths are 2.58 Å. In the second K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, faces with two equivalent KO6 octahedra, and faces with six equivalent IO6 octahedra. There are six shorter (3.09 Å) and six longer (3.17 Å) K–O bond lengths. In the third K site, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.16–3.43 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to five K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted L-shaped geometry to four K and two equivalent I atoms. Both O–I bond lengths are 2.05 Å. I is bonded to six O atoms to form distorted IO6 octahedra that share corners with three equivalent KO6 octahedra, faces with three equivalent KO12 cuboctahedra, and a faceface with one IO6 octahedra. The corner-sharing octahedral tilt angles are 10°.