cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716035
title: Materials Data on LuPaO4 by Materials Project

description: PaLuO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.32 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu2Pa2 tetrahedra.
DOI: 10.17188/1716037
title: Materials Data on BaCaFe4O7 by Materials Project

description: CaBaFe4O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Fe–O bond distances ranging from 1.96–2.26 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, one Ca2+, and two Fe+2.50+ atoms to form distorted corner-sharing OBaCaFe2 tetrahedra. In the second O2- site, O2- is bonded to four Fe+2.50+ atoms to form corner-sharing OFe4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Ca2+, and two Fe+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ca2+, and two Fe+2.50+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, one Ca2+, and two Fe+2.50+ atoms to form distorted corner-sharing OBaCaFe2 tetrahedra.
DOI: 10.17188/1716038
title: Materials Data on Dy(AlFe)6 by Materials Project

description: DyFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.24 Å) and eight longer (3.29 Å) Dy–Fe bond lengths. There are a spread of Dy–Al bond distances ranging from 2.88–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, four Fe, and six Al atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Fe–Fe bond lengths. There are two shorter (2.53 Å) and four longer (2.61 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Dy, four equivalent Fe, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al6Fe4 cuboctahedra. There are two shorter (2.59 Å) and four longer (2.64 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Dy, six Fe, and one Al atom. The Al–Al bond length is 2.79 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1716039
title: Materials Data on Na2Te4MoO12 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: 10.17188/1716041
title: Materials Data on NaCoSeO6F by Materials Project

description: NaCoSeO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. The Na–F bond length is 2.33 Å. Co is bonded to four O and two equivalent F atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with two equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.65 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.00 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Se–O bond distances ranging from 1.63–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Co, and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Co atom. F is bonded in a distorted trigonal planar geometry to one Na and two equivalent Co atoms.
DOI: 10.17188/1716042
title: Materials Data on RbP by Materials Project

description: PRb is Halite, Rock Salt structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent P1- atoms to form a mixture of corner and edge-sharing RbP6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.52 Å) and two longer (3.53 Å) Rb–P bond lengths. P1- is bonded to six equivalent Rb1+ atoms to form a mixture of corner and edge-sharing PRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716043
title: Materials Data on La2FeSi3 by Materials Project

description: La2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to three equivalent Fe and nine Si atoms to form a mixture of edge and face-sharing LaFe3Si9 cuboctahedra. All La–Fe bond lengths are 3.16 Å. There are three shorter (3.16 Å) and six longer (3.24 Å) La–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms.
DOI: 10.17188/1716044
title: Materials Data on NaMg3P3(HO6)2 by Materials Project

description: NaMg3P3(HO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.31 Å) and two longer (2.46 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. 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 six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is two shorter (1.56 Å) and two longer (1.57 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 six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1716045
title: Materials Data on K3Lu(PO4)2 by Materials Project

description: K3Lu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. In the third 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 2.67–3.07 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 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 1-coordinate geometry to one K1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.
DOI: 10.17188/1716046
title: Materials Data on NaCN by Materials Project

description: NaCN crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one methane molecule and one NaN sheet oriented in the (0, 0, 1) direction. In the NaN sheet, Na1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Na–N bond lengths are 2.38 Å. N3- is bonded in a square co-planar geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1716048
title: Materials Data on Mn2Mo2NO10 by Materials Project

description: Mo2Mn2NO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Mo–O bond distances ranging from 1.72–1.91 Å. Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. N3- is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (3.05 Å) N–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mn+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Mn+5.50+, and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mo6+ and two equivalent Mn+5.50+ atoms.
DOI: 10.17188/1716049
title: Materials Data on DyCu4Pd by Materials Project

description: DyPdCu4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All Dy–Pd bond lengths are 3.06 Å. All Dy–Cu bond lengths are 2.94 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.93 Å. Cu is bonded to three equivalent Dy, three equivalent Pd, and six equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CuDy3Cu6Pd3 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.52 Å) Cu–Cu bond lengths.
DOI: 10.17188/1716051
title: Materials Data on Na2FeO2 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: 10.17188/1716052
title: Materials Data on LiB6H21N5 by Materials Project

description: Li(NH3)4(BH)6NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty-four boranediylradical molecules, and four Li(NH3)4 clusters. In each Li(NH3)4 cluster, Li1+ is bonded in a tetrahedral geometry to four N+2.80- atoms. There are a spread of Li–N bond distances ranging from 2.12–2.16 Å. There are four inequivalent N+2.80- sites. In the first N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.80- site, N+2.80- is bonded to one Li1+ and three H+0.90+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N+2.80- atom.
DOI: 10.17188/1716054
title: Materials Data on Co3Se by Materials Project

description: Co3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded to eight equivalent Co and four equivalent Se atoms to form distorted CoCo8Se4 cuboctahedra that share corners with twelve equivalent CoCo8Se4 cuboctahedra, edges with eight equivalent SeCo12 cuboctahedra, edges with sixteen equivalent CoCo8Se4 cuboctahedra, faces with four equivalent SeCo12 cuboctahedra, and faces with fourteen equivalent CoCo8Se4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Se bond lengths are 2.52 Å. Se is bonded to twelve equivalent Co atoms to form SeCo12 cuboctahedra that share corners with twelve equivalent SeCo12 cuboctahedra, edges with twenty-four equivalent CoCo8Se4 cuboctahedra, faces with six equivalent SeCo12 cuboctahedra, and faces with twelve equivalent CoCo8Se4 cuboctahedra.
DOI: 10.17188/1716055
title: Materials Data on CrH12C8S2(NO)2 by Materials Project

description: CrC8H12S2(NO)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CrC8H12S2(NO)2 ribbon oriented in the (1, 0, 0) direction. Cr2+ is bonded in a square co-planar geometry to two equivalent N3-, two equivalent S2-, and two equivalent O2- atoms. Both Cr–N bond lengths are 2.05 Å. Both Cr–S bond lengths are 3.08 Å. Both Cr–O bond lengths are 2.09 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. The C–C bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one O2- atom. The C–C bond length is 1.50 Å. The C–O bond length is 1.25 Å. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one C and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C site, C is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. N3- is bonded in a distorted linear geometry to one Cr2+ and one C atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a distorted water-like geometry to one Cr2+ and one C atom. O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one C atom.
DOI: 10.17188/1716056
title: Materials Data on K(Ti3Se4)2 by Materials Project

description: K(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.39 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.69 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.
DOI: 10.17188/1716057
title: Materials Data on Sm2In3Cu by Materials Project

description: Sm2CuIn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Cu and ten In atoms to form a mixture of distorted edge and face-sharing SmIn10Cu2 cuboctahedra. Both Sm–Cu bond lengths are 3.26 Å. There are a spread of Sm–In bond distances ranging from 3.35–3.54 Å. In the second Sm site, Sm is bonded to four equivalent Cu and eight In atoms to form a mixture of edge and face-sharing SmIn8Cu4 cuboctahedra. All Sm–Cu bond lengths are 3.33 Å. There are a spread of Sm–In bond distances ranging from 3.21–3.40 Å. Cu is bonded in a 9-coordinate geometry to six Sm and three In atoms. There are one shorter (2.65 Å) and two longer (2.69 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Sm and three In atoms. All In–In bond lengths are 2.88 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one In atom. In the third In site, In is bonded in a 1-coordinate geometry to six Sm, one Cu, and two equivalent In atoms.
DOI: 10.17188/1716058
title: Materials Data on K2TlHgF6 by Materials Project

description: K2HgTlF6 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 F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent TlF6 octahedra. All K–F bond lengths are 3.29 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.32 Å. Tl3+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.32 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg1+, and one Tl3+ atom.