cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742344
title: Materials Data on KCr12Si8BrO28 by Materials Project

description: KCr12Si8O28Br crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (3.00 Å) K–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- and one Br1- atom. All Cr–O bond lengths are 2.06 Å. The Cr–Br bond length is 3.37 Å. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.08 Å) Cr–O bond lengths. In the third Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cr–O bond lengths are 2.06 Å. 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 three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two equivalent Cr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one Si4+ atom. Br1- is bonded in a distorted square co-planar geometry to four equivalent Cr2+ atoms.
DOI: 10.17188/1742345
title: Materials Data on CsSc3H6(Se3O10)2 by Materials Project

description: CsSc3H6(Se3O10)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.43 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.25 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.73 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sc3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Sc3+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Sc3+, and one Se4+ atom.
DOI: 10.17188/1742346
title: Materials Data on Mn2NiO14 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: 10.17188/1742347
title: Materials Data on SrGe3 by Materials Project

description: SrGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.35–3.61 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to twelve Ge atoms. There are four shorter (3.30 Å) and eight longer (3.36 Å) Sr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sr and five Ge atoms. There are one shorter (2.55 Å) and four longer (2.81 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sr and five Ge atoms. There are one shorter (2.60 Å) and two longer (2.83 Å) Ge–Ge bond lengths.
DOI: 10.17188/1742348
title: Materials Data on Sm3Cd by Materials Project

description: Sm3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to eight Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with twelve equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.50 Å) Sm–Sm bond lengths. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded to eight equivalent Sm and four equivalent Cd atoms to form distorted SmSm8Cd4 cuboctahedra that share corners with four equivalent SmSm8Cd4 cuboctahedra, corners with eight equivalent CdSm12 cuboctahedra, edges with twenty-four SmSm8Cd4 cuboctahedra, faces with six equivalent CdSm12 cuboctahedra, and faces with twelve SmSm8Cd4 cuboctahedra. All Sm–Cd bond lengths are 3.47 Å. Cd is bonded to twelve Sm atoms to form CdSm12 cuboctahedra that share corners with four equivalent CdSm12 cuboctahedra, corners with eight equivalent SmSm8Cd4 cuboctahedra, edges with eight equivalent CdSm12 cuboctahedra, edges with sixteen equivalent SmSm8Cd4 cuboctahedra, faces with four equivalent CdSm12 cuboctahedra, and faces with fourteen SmSm8Cd4 cuboctahedra.
DOI: 10.17188/1742349
title: Materials Data on Dy3Fe5O12 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: 10.17188/1742350
title: Materials Data on LaSb2 by Materials Project

description: LaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of La–Sb bond distances ranging from 3.24–3.55 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+1.50- atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Sb–Sb bond lengths.
DOI: 10.17188/1742353
title: Materials Data on ErCoGe by Materials Project

description: ErCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ge atoms. There are a spread of Er–Co bond distances ranging from 2.88–3.26 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.17 Å. Co is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.45–2.53 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Co atoms.
DOI: 10.17188/1742354
title: Materials Data on Na4FeO5 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: 10.17188/1742355
title: Materials Data on Sr2VO4 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: 10.17188/1742356
title: Materials Data on H7N2F by Materials Project

description: (NH4)2(NH3)2F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four hydrofluoric acid molecules.
DOI: 10.17188/1742358
title: Materials Data on Ba6Lu2Al4O15 by Materials Project

description: Ba6Lu2Al4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.96 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six AlO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.38 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–36°. There is three shorter (1.80 Å) and one longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent LuO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Lu3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Lu3+, and one Al3+ atom.
DOI: 10.17188/1742359
title: Materials Data on Cs2RbLuCl6 by Materials Project

description: Cs2RbLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 4.06 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Lu3+ atom.
DOI: 10.17188/1742360
title: Materials Data on IrRhN5Cl7 by Materials Project

description: IrCl6RhNCl(N2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four IrCl6 clusters, and four RhNCl clusters. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.28–2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.32 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In each RhNCl cluster, Rh3+ is bonded in a distorted single-bond geometry to one N+0.20+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.61 Å. N+0.20+ is bonded in a single-bond geometry to one Rh3+ atom. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.
DOI: 10.17188/1742361
title: Materials Data on Ba4Y2Fe2O11 by Materials Project

description: Ba4Y2Fe2O11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. There is two shorter (1.83 Å) and two longer (1.84 Å) Fe–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Ba, one Y, and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three equivalent Ba, one Y, and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Y, and one Fe atom. In the ninth O site, O is bonded in a distorted octahedral geometry to four Ba, one Y, and one Fe atom.
DOI: 10.17188/1742362
title: Materials Data on Na3CaSc3Zn(SiO3)8 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: 10.17188/1742363
title: Materials Data on ScCuGe by Materials Project

description: ScCuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Cu and six equivalent Ge atoms. There are one shorter (2.72 Å) and four longer (2.81 Å) Sc–Cu bond lengths. There are two shorter (2.92 Å) and four longer (3.09 Å) Sc–Ge bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ge atoms. All Cu–Ge bond lengths are 2.63 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four Cu atoms.
DOI: 10.17188/1742365
title: Materials Data on Sr3NbGa3(SiO7)2 by Materials Project

description: Sr3NbGa3Si2O14 is Esseneite-derived structured and crystallizes in the trigonal P321 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 2.53–2.96 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Nb–O bond lengths are 2.02 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.85 Å) and two longer (1.88 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nb5+, and one Ga3+ atom.
DOI: 10.17188/1742366
title: Materials Data on Li2Fe3SnO8 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: 10.17188/1742367
title: Materials Data on Mg14AlCO16 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: 10.17188/1742368
title: Materials Data on NdP2(HO2)3 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: 10.17188/1742369
title: Materials Data on Cs2MnO4 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: 10.17188/1742371
title: Materials Data on K2Be2Zn(O3F4)2 by Materials Project

description: K2Be2Zn(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.88 Å) and one longer (3.11 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.64–2.87 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.53–1.62 Å. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.23 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Zn atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Be atom.