cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268800
title: Materials Data on NaYbCO3F2 by Materials Project

description: NaYb(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1268801
title: Materials Data on As2O5 by Materials Project

description: As2O5 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of As–O bond distances ranging from 1.83–1.90 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are three 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 distorted bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1268802
title: Materials Data on S4IN3Cl2 by Materials Project

description: N3S4ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one N3S4ICl2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.81 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.80 Å. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.65 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four S2- and one I1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one I1- atom.
DOI: 10.17188/1268803
title: Materials Data on S5N2(O2F)4 by Materials Project

description: N2S(SO2F)4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen sulfide molecules, and sixteen SO2F clusters. In each SO2F cluster, S+2.80+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. F1- is bonded in a single-bond geometry to one S+2.80+ atom.
DOI: 10.17188/1268805
title: Materials Data on CsLi3F4 by Materials Project

description: CsLi3F4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.83 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted edge and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 2.05–2.08 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form a mixture of distorted face, edge, and corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.94–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and three Li1+ atoms.
DOI: 10.17188/1268806
title: Materials Data on PNF2 by Materials Project

description: PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNF2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the third P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1268807
title: Materials Data on CeZr6(PO4)9 by Materials Project

description: CeZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ce–O bond lengths are 2.46 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.23 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1268808
title: Materials Data on NaScB2O5 by Materials Project

description: NaScB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.90 Å. Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 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 are a spread of B–O bond distances ranging from 1.36–1.42 Å. 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 1.35–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1268810
title: Materials Data on Sr3U(Te2O7)2 by Materials Project

description: Sr3U(Te2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.80 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent SrO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.86–2.28 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.85 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one U6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OSr3Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1268811
title: Materials Data on Te2S(O2F3)2 by Materials Project

description: Te2S(O2F3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to two O2- and three F1- atoms to form distorted TeO2F3 square pyramids that share corners with two equivalent SO4 tetrahedra. There are one shorter (2.23 Å) and one longer (2.32 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.88–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.89–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TeO2F3 square pyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1268812
title: Materials Data on Ba4Fe2S4I5 by Materials Project

description: Ba4Fe2I5S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to three equivalent S2- and six I1- atoms. There are one shorter (3.22 Å) and two longer (3.34 Å) Ba–S bond lengths. There are a spread of Ba–I bond distances ranging from 3.61–3.78 Å. Fe+2.50+ is bonded to four equivalent S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Fe+2.50+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms. In the second I1- site, I1- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1268813
title: Materials Data on CeTl5Cu2(NO2)12 by Materials Project

description: (Cu)2CeTl5(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one CeTl5(NO2)12 framework. In the CeTl5(NO2)12 framework, Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra and faces with four equivalent TlO12 cuboctahedra. All Ce–O bond lengths are 2.83 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent TlO12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.89 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded to twelve O2- atoms to form TlO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent TlO12 cuboctahedra, and faces with four equivalent TlO12 cuboctahedra. There are a spread of Tl–O bond distances ranging from 3.15–3.41 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, two Tl1+, and one N3+ atom.
DOI: 10.17188/1268814
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. There are six 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth 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 fifth 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 sixth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two 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 Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1268815
title: Materials Data on RbTh3F13 by Materials Project

description: RbTh3F13 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.43 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.34–2.51 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.31–2.51 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Th4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Th4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Th4+ atoms. In the eighth F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form distorted corner-sharing FRb2Th2 tetrahedra. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1268816
title: Materials Data on KRb2NiF6 by Materials Project

description: Rb2KNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent NiF6 octahedra. All Rb–F bond lengths are 3.16 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.53 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Ni3+ atom.