cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271323
title: Materials Data on TiFe(BiO3)2 (SG:146) 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: 10.17188/1271324
title: Materials Data on BaMgSiO4 by Materials Project

description: BaMgSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (2.83 Å) Ba–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.94 Å) and three longer (1.96 Å) Mg–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom.
DOI: 10.7302/2rh5-fd53
title: Computed tomography voxel dataset for ummz:herps:246849-THAMNODYNASTES PALLIDUS-Skull
DOI: 10.17188/1271325
title: Materials Data on SrCuAs2O7 by Materials Project

description: SrCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.01 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one As5+ atom.
DOI: 10.17188/1271326
title: Materials Data on Ba4NaAuO8 by Materials Project

description: NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are four shorter (2.14 Å) and two longer (2.56 Å) Na–O bond lengths. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Au is bonded in a square co-planar geometry to four equivalent O atoms. All Au–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 6-coordinate geometry to one Na, four equivalent Ba, and one O atom. In the third O site, O is bonded to one Na, four equivalent Ba, and one Au atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaAu octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1271327
title: Materials Data on NaLi2BO3 by Materials Project

description: NaLi2BO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, two Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, three Li1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Li1+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Li1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and one B3+ atom.
DOI: 10.17188/1271328
title: Materials Data on TaP4(SCl)5 by Materials Project

description: TaP4(SCl)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4(SCl)5 clusters. Ta3+ is bonded in a distorted octahedral geometry to one S2- and five Cl1- atoms. The Ta–S bond length is 2.73 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.37 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.13–2.16 Å. In the third P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.06 Å. In the fourth P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ta3+ and one P3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom.
DOI: 10.17188/1271329
title: Materials Data on SnSe2(Cl4O)2 by Materials Project

description: SnSe2(OCl4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four SnSe2(OCl4)2 clusters. Sn4+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Sn–O bond lengths are 2.24 Å. There are two shorter (2.39 Å) and two longer (2.44 Å) Sn–Cl bond lengths. Se4+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.69 Å. Both Se–Cl bond lengths are 2.20 Å. O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Se4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1271330
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (1, 0, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1271331
title: Materials Data on ZnTe6O13 by Materials Project

description: ZnTe6O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.10 Å) and three longer (2.22 Å) Zn–O bond lengths. 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 1.89–2.20 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Te4+ atoms.
DOI: 10.17188/1271332
title: Materials Data on Cr2HgSe4 by Materials Project

description: HgCr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent HgSe4 tetrahedra and edges with six equivalent CrSe6 octahedra. All Cr–Se bond lengths are 2.56 Å. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Hg–Se bond lengths are 2.68 Å. Se2- is bonded to three equivalent Cr3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Hg tetrahedra.
DOI: 10.17188/1271333
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271334
title: Materials Data on K3NbAs2O9 by Materials Project

description: K3NbAs2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids, a cornercorner with one AsO4 tetrahedra, edges with three equivalent NbO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.41 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.30 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five AsO4 tetrahedra and edges with three equivalent KO7 hexagonal pyramids. There are a spread of Nb–O bond distances ranging from 1.77–2.42 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent NbO6 octahedra and an edgeedge with one KO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, corners with three equivalent NbO6 octahedra, and edges with two equivalent KO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Nb5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom.
DOI: 10.17188/1271335
title: Materials Data on Li9Al3P8O29 by Materials Project

description: Li9Al3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are one shorter (1.87 Å) and three longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.37 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with six PO4 tetrahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. 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 two equivalent AlO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1271336
title: Materials Data on CaH2(CO2)2 by Materials Project

description: CaH2(CO2)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom.
DOI: 10.17188/1271338
title: Materials Data on K2Al2B2O7 by Materials Project

description: K2Al2B2O7 crystallizes in the trigonal P321 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.38 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms.
DOI: 10.17188/1271339
title: Materials Data on K4Sb2N3O9F7 by Materials Project

description: K4Sb2N3O9F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to five O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are a spread of K–F bond distances ranging from 2.79–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.10 Å. There are a spread of K–F bond distances ranging from 2.72–2.96 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.31 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded to three equivalent K1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing FK3Sb tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.