cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757816
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.19 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1757817
title: Materials Data on ErAlZn by Materials Project

description: ErZnAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Zn and six equivalent Al atoms to form a mixture of edge and face-sharing ErAl6Zn6 cuboctahedra. All Er–Zn bond lengths are 3.12 Å. All Er–Al bond lengths are 3.12 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Zn–Al bond lengths are 2.60 Å. Al is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Zn atoms.
DOI: 10.17188/1757819
title: Materials Data on Sm6Mn(SiS7)2 by Materials Project

description: Sm6Mn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.12 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.81–3.04 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.59 Å) and three longer (2.60 Å) Mn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom.
DOI: 10.17188/1757820
title: Materials Data on Mn12SiP3 by Materials Project

description: Mn12SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Si and two P atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Mn–Si bond lengths. Both Mn–P bond lengths are 2.32 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Mn–P bond distances ranging from 2.27–2.35 Å. In the third Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.33 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to one Si and three P atoms. The Mn–Si bond length is 2.35 Å. There are a spread of Mn–P bond distances ranging from 2.29–2.32 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.30 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Mn–P bond lengths. In the sixth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.43 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Mn–P bond distances ranging from 2.26–2.39 Å. In the eighth Mn site, Mn is bonded in a 3-coordinate geometry to one Si and two P atoms. The Mn–Si bond length is 2.36 Å. There are one shorter (2.26 Å) and one longer (2.40 Å) Mn–P bond lengths. In the ninth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.36 Å. The Mn–P bond length is 2.39 Å. In the tenth Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Mn–P bond lengths. In the eleventh Mn site, Mn is bonded in a distorted water-like geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) Mn–P bond lengths. In the twelfth Mn site, Mn is bonded in a 2-coordinate geometry to one Si and one P atom. The Mn–Si bond length is 2.38 Å. The Mn–P bond length is 2.34 Å. Si is bonded in a 9-coordinate geometry to nine Mn atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1757821
title: Materials Data on RbYbS2O9 by Materials Project

description: RbYbS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.20 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Yb atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Rb, one Yb, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom.
DOI: 10.17188/1757822
title: Materials Data on K2TaCuBr6 by Materials Project

description: K2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All K–Br bond lengths are 3.76 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.64 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.67 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Ta3+, and one Cu1+ atom.
DOI: 10.17188/1757823
title: Materials Data on LiAu3 by Materials Project

description: LiAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent Au+0.33- atoms to form a mixture of face and corner-sharing LiAu12 cuboctahedra. There are six shorter (2.84 Å) and six longer (2.93 Å) Li–Au bond lengths. Au+0.33- is bonded in a distorted see-saw-like geometry to four equivalent Li1+ atoms.
DOI: 10.17188/1757826
title: Materials Data on BaLi2Tl by Materials Project

description: Li2BaTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2BaTl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Ba and one Tl atom. The Li–Ba bond length is 3.82 Å. The Li–Tl bond length is 2.89 Å. Ba is bonded in a linear geometry to two equivalent Li atoms. Tl is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1757827
title: Materials Data on Fe2(SO4)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: 10.17188/1757828
title: Materials Data on TmSn2 by Materials Project

description: TmSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.43 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å.
DOI: 10.17188/1757829
title: Materials Data on Ce2H16S3O20 by Materials Project

description: Ce2H12S3O20(H2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Ce2H12S3O20 framework. In the Ce2H12S3O20 framework, Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.76 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S6+ site, S6+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ce3+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one H1+, and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Ce3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom.
DOI: 10.17188/1757830
title: Materials Data on LiCr2(PO4)2 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: 10.17188/1757832
title: Materials Data on NbH2N2OF5 by Materials Project

description: NbF5NHNHO crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four ammonia molecules, four niobium pentafluoride molecules, and four nitroxyl molecules.
DOI: 10.17188/1757833
title: Materials Data on Co6OF11 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: 10.17188/1757834
title: Materials Data on MnCrO4 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: 10.17188/1757835
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are two shorter (1.99 Å) and four longer (2.14 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.73–2.12 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There is two shorter (1.89 Å) and four longer (2.08 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Li1+ and one Co+3.67+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1757836
title: Materials Data on LaN3O13 by Materials Project

description: LaN3O13 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two LaN3O13 sheets oriented in the (0, 1, 0) direction. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.48–3.20 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one La and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three O atoms. Both O–O bond lengths are 1.68 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom.
DOI: 10.17188/1757837
title: Materials Data on GaGe3 by Materials Project

description: GaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ga is bonded to twelve Ge atoms to form GaGe12 cuboctahedra that share corners with six equivalent GaGe12 cuboctahedra, corners with twelve equivalent GeGa4Ge8 cuboctahedra, edges with eighteen GeGa4Ge8 cuboctahedra, faces with eight equivalent GaGe12 cuboctahedra, and faces with twelve GeGa4Ge8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.07 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ga and eight Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra. There are a spread of Ge–Ge bond distances ranging from 2.94–3.05 Å. In the second Ge site, Ge is bonded to four equivalent Ga and eight equivalent Ge atoms to form distorted GeGa4Ge8 cuboctahedra that share corners with four equivalent GaGe12 cuboctahedra, corners with fourteen GeGa4Ge8 cuboctahedra, edges with six equivalent GaGe12 cuboctahedra, edges with twelve equivalent GeGa4Ge8 cuboctahedra, faces with four equivalent GaGe12 cuboctahedra, and faces with sixteen GeGa4Ge8 cuboctahedra.
DOI: 10.17188/1757838
title: Materials Data on MgSnF6 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: 10.17188/1757839
title: Materials Data on Rb2NaCuF6 by Materials Project

description: Rb2NaCuF6 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 NaF6 octahedra, and faces with four equivalent CuF6 octahedra. All Rb–F bond lengths are 3.02 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.32 Å. Cu3+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 1.94 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Cu3+ atom.