cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719580
title: Materials Data on NaMn2(SO4)2 by Materials Project

description: NaMn2(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaMn2(SO4)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. There are three inequivalent Mn+5.50+ sites. In the first Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the second Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.16 Å. In the third Mn+5.50+ site, Mn+5.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.67–2.18 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.55 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+5.50+ and one S2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two Mn+5.50+, and one S2+ atom to form distorted corner-sharing ONaMn2S trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+5.50+, and one S2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+5.50+, and one S2+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+5.50+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mn+5.50+ atom.
DOI: 10.17188/1719581
title: Materials Data on Li4Mn3Co(PO4)4 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: 10.17188/1719582
title: Materials Data on ZnH9C5NO6 by Materials Project

description: ZnH3(CO2)3N(CH3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four dimethylamine molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+0.80+ site, C+0.80+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+0.80+ atom.
DOI: 10.17188/1719583
title: Materials Data on Ho5Ir3 by Materials Project

description: Ho5Ir3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Ho–Ir bond lengths are 2.99 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.85–3.28 Å. Ir is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1719584
title: Materials Data on Nd2NiO4 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: 10.17188/1719586
title: Materials Data on CsYbMnSe3 by Materials Project

description: CsYbMnSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.19 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with four equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.93 Å) and four longer (2.94 Å) Yb–Se bond lengths. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and edges with four equivalent YbSe6 octahedra. There are two shorter (2.38 Å) and two longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Mn2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1719588
title: Materials Data on Tm6(Ga3Co)7 by Materials Project

description: Tm6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.22 Å) and two longer (3.33 Å) Tm–Co bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.06–3.26 Å. In the second Tm site, Tm is bonded to one Co and eleven Ga atoms to form distorted TmGa11Co cuboctahedra that share corners with six equivalent TmGa11Co cuboctahedra, edges with two equivalent CoTm4Ga8 cuboctahedra, a faceface with one CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. The Tm–Co bond length is 2.98 Å. There are a spread of Tm–Ga bond distances ranging from 2.89–3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Tm and eight equivalent Ga atoms to form CoTm4Ga8 cuboctahedra that share edges with eight equivalent TmGa11Co cuboctahedra, faces with two equivalent CoTm4Ga8 cuboctahedra, and faces with four equivalent TmGa11Co cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.38–2.48 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Tm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.54 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tm, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaTm4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Tm and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Tm, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Tm, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.
DOI: 10.17188/1719589
title: Materials Data on V4CrCoO12 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: 10.17188/1719590
title: Materials Data on BaSr2N2 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: 10.17188/1719591
title: Materials Data on LiMn2OF3 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: 10.17188/1719592
title: Materials Data on FeP2PbO7 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: 10.17188/1719593
title: Materials Data on Li5V3(CoO5)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: 10.17188/1719594
title: Materials Data on LiV2O2F3 by Materials Project

description: LiV2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.64 Å. There are two shorter (1.78 Å) and two longer (2.44 Å) Li–F bond lengths. V3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of V–O bond distances ranging from 1.95–2.03 Å. There are a spread of V–F bond distances ranging from 2.03–2.12 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent V3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V3+ atoms to form distorted corner-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V3+ atoms.
DOI: 10.17188/1719595
title: Materials Data on Mn2NbNi3(PO4)6 by Materials Project

description: NbMn2Ni3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.06 Å) Nb–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.36 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.19 Å) and three longer (2.20 Å) Mn–O bond lengths. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.13 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) Ni–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 a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Mn+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+2.50+, one Ni+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom.
DOI: 10.17188/1719596
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one BiFeO3 sheet oriented in the (2, 0, -1) direction. Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Fe–O bond length. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.09 Å) and two longer (2.14 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi3+ atom.
DOI: 10.17188/1719597
title: Materials Data on Hf2OsRu by Materials Project

description: Hf2OsRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2OsRu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Os and one Ru atom. The Hf–Os bond length is 2.31 Å. The Hf–Ru bond length is 2.27 Å. Os is bonded in a linear geometry to two equivalent Hf atoms. Ru is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1719598
title: Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

description: Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two 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 2.78–3.06 Å. In the second 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 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1719599
title: Materials Data on K by Materials Project

description: K is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent K atoms to form a mixture of face, edge, and corner-sharing KK12 cuboctahedra. There are six shorter (4.68 Å) and six longer (4.76 Å) K–K bond lengths.
DOI: 10.17188/1719600
title: Materials Data on CsEu3 by Materials Project

description: CsEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms. There are eight shorter (4.13 Å) and six longer (4.77 Å) Cs–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent Eu atoms. All Eu–Eu bond lengths are 4.13 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Eu atoms.
DOI: 10.17188/1719601
title: Materials Data on TmAlCo4 by Materials Project

description: TmCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.18 Å) Tm–Co bond lengths. All Tm–Al bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Tm, six equivalent Co, and three equivalent Al atoms to form CoTm3Al3Co6 cuboctahedra that share corners with nine equivalent AlTm3Co9 cuboctahedra, corners with twelve equivalent CoTm4Al2Co6 cuboctahedra, edges with six equivalent CoTm3Al3Co6 cuboctahedra, faces with three equivalent AlTm3Co9 cuboctahedra, and faces with twenty CoTm3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.90 Å. In the second Co site, Co is bonded to four equivalent Tm, six Co, and two equivalent Al atoms to form distorted CoTm4Al2Co6 cuboctahedra that share corners with four equivalent AlTm3Co9 cuboctahedra, corners with twenty CoTm3Al3Co6 cuboctahedra, edges with ten equivalent CoTm4Al2Co6 cuboctahedra, faces with six equivalent AlTm3Co9 cuboctahedra, and faces with sixteen CoTm3Al3Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Tm and nine Co atoms to form distorted AlTm3Co9 cuboctahedra that share corners with twenty-one CoTm3Al3Co6 cuboctahedra, edges with six equivalent AlTm3Co9 cuboctahedra, faces with two equivalent AlTm3Co9 cuboctahedra, and faces with twenty-one CoTm3Al3Co6 cuboctahedra.
DOI: 10.17188/1719602
title: Materials Data on NbTeN 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: 10.17188/1719603
title: Materials Data on K2YInF6 by Materials Project

description: K2YInF6 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 YF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.38 Å. Y3+ is bonded to six equivalent F1- atoms to form YF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–F bond lengths are 2.18 Å. In1+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent YF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.59 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Y3+, and one In1+ atom.