cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733544
title: Materials Data on LiUAs(H4O5)2 by Materials Project

description: Li(H2O)4UAsO6 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of two Li(H2O)4 clusters and one UAsO6 sheet oriented in the (0, 0, 1) direction. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.99 Å. There are two 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 0.99 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the UAsO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All As–O bond lengths are 1.72 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom.
DOI: 10.17188/1733545
title: Materials Data on Ga2NiO4 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: 10.17188/1733546
title: Materials Data on ThPt3 by Materials Project

description: ThPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Pt atoms to form a mixture of corner and face-sharing ThPt12 cuboctahedra. All Th–Pt bond lengths are 3.00 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Th atoms.
DOI: 10.17188/1733547
title: Materials Data on AlB5H16(NO7)2 by Materials Project

description: Al(BO2)5(NH4)2(H2O)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, sixteen water molecules, and one Al(BO2)5 framework. In the Al(BO2)5 framework, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. All Al–O bond lengths are 1.76 Å. There are three 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 1.35–1.41 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 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom.
DOI: 10.17188/1733554
title: Materials Data on CeIr5 by Materials Project

description: CeIr5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ir atoms. There are twelve shorter (3.09 Å) and four longer (3.22 Å) Ce–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ce and twelve equivalent Ir atoms to form distorted IrCe4Ir12 tetrahedra that share corners with twelve equivalent IrCe3Ir9 cuboctahedra, faces with twenty-eight equivalent IrCe3Ir9 cuboctahedra, and faces with twelve equivalent IrCe4Ir12 tetrahedra. All Ir–Ir bond lengths are 3.09 Å. In the second Ir site, Ir is bonded to three equivalent Ce and nine Ir atoms to form distorted IrCe3Ir9 cuboctahedra that share corners with eighteen equivalent IrCe3Ir9 cuboctahedra, corners with three equivalent IrCe4Ir12 tetrahedra, edges with six equivalent IrCe3Ir9 cuboctahedra, faces with eighteen equivalent IrCe3Ir9 cuboctahedra, and faces with seven equivalent IrCe4Ir12 tetrahedra. There are three shorter (2.61 Å) and three longer (2.65 Å) Ir–Ir bond lengths.
DOI: 10.17188/1733555
title: Materials Data on Tb2CoSi2 by Materials Project

description: Tb2CoSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.88–3.26 Å. In the second Tb3+ site, Tb3+ is bonded to six Si4- atoms to form distorted TbSi6 pentagonal pyramids that share corners with four equivalent TbSi6 pentagonal pyramids, corners with four equivalent CoSi4 tetrahedra, edges with six equivalent TbSi6 pentagonal pyramids, edges with two equivalent CoSi4 tetrahedra, and a faceface with one TbSi6 pentagonal pyramid. There are a spread of Tb–Si bond distances ranging from 2.86–3.13 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with four equivalent TbSi6 pentagonal pyramids, corners with two equivalent CoSi4 tetrahedra, edges with two equivalent TbSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.35–2.51 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.78 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+, one Co2+, and one Si4- atom. The Si–Si bond length is 2.57 Å.
DOI: 10.17188/1733556
title: Materials Data on Li6MnSiO6 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: 10.17188/1733557
title: Materials Data on MgAgF3 by Materials Project

description: AgMgF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one magnesium molecule and one AgF3 framework. In the AgF3 framework, Ag1+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.20 Å. F1- is bonded in a linear geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1733558
title: Materials Data on ZnInGaO4 by Materials Project

description: InGaZnO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO5 tetrahedra, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.01–2.53 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO5 tetrahedra, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra, a cornercorner with one OZnGa3 trigonal pyramid, and edges with three equivalent OIn3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra, corners with three equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted OZnGa3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra and edges with three equivalent OZnGa3 trigonal pyramids.
DOI: 10.17188/1733559
title: Materials Data on ZrInPt2 by Materials Project

description: ZrPt2In crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Zr–Pt bond lengths are 2.84 Å. Pt2- is bonded in a distorted body-centered cubic geometry to four equivalent Zr3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 3.00 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1733560
title: Materials Data on Cs2HgBr4 by Materials Project

description: Cs2HgBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.67–4.18 Å. Hg2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.66–2.68 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg square pyramids. In the second Br1- site, Br1- is bonded to four Cs1+ and one Hg2+ atom to form a mixture of distorted face, edge, and corner-sharing BrCs4Hg square pyramids. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom.
DOI: 10.17188/1733561
title: Materials Data on C2N2O5 by Materials Project

description: (CO2)2N2O is Cyanogen Chloride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules and two hydroxylamine, o-amino- molecules.
DOI: 10.17188/1733562
title: Materials Data on Rb2NaPrBr6 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: 10.17188/1733563
title: Materials Data on MoW by Materials Project

description: WMo is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two WMo sheets oriented in the (0, 1, 0) direction. W is bonded in a 8-coordinate geometry to four equivalent Mo atoms. All W–Mo bond lengths are 2.75 Å. Mo is bonded in a 8-coordinate geometry to four equivalent W atoms.
DOI: 10.17188/1733564
title: Materials Data on HoNiPb by Materials Project

description: HoNiPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Pb atoms. There are a spread of Ho–Ni bond distances ranging from 3.08–3.41 Å. There are a spread of Ho–Pb bond distances ranging from 3.17–3.24 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Pb atoms. There are a spread of Ni–Pb bond distances ranging from 2.64–2.90 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ni atoms.
DOI: 10.17188/1733565
title: Materials Data on Al38O21 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: 10.17188/1733566
title: Materials Data on LiFe2(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: 10.17188/1733567
title: Materials Data on Er2AlCo3 by Materials Project

description: Er2Co3Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Er, nine equivalent Co, and three equivalent Al atoms. There are one shorter (3.00 Å) and three longer (3.17 Å) Er–Er bond lengths. There are three shorter (2.81 Å) and six longer (3.04 Å) Er–Co bond lengths. All Er–Al bond lengths are 3.09 Å. Co is bonded to six equivalent Er, four equivalent Co, and two equivalent Al atoms to form distorted CoEr6Al2Co4 cuboctahedra that share corners with four equivalent AlEr6Co6 cuboctahedra, corners with fourteen equivalent CoEr6Al2Co4 cuboctahedra, edges with six equivalent CoEr6Al2Co4 cuboctahedra, faces with six equivalent AlEr6Co6 cuboctahedra, and faces with twelve equivalent CoEr6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.65 Å. Both Co–Al bond lengths are 2.46 Å. Al is bonded to six equivalent Er and six equivalent Co atoms to form distorted AlEr6Co6 cuboctahedra that share corners with six equivalent AlEr6Co6 cuboctahedra, corners with twelve equivalent CoEr6Al2Co4 cuboctahedra, edges with six equivalent AlEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr6Al2Co4 cuboctahedra.
DOI: 10.17188/1733568
title: Materials Data on NbCr3(AgS4)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: 10.17188/1733570
title: Materials Data on Nd2(Ga3Ru)3 by Materials Project

description: Nd2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.10–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Nd, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.
DOI: 10.17188/1733571
title: Materials Data on PuOs2 by Materials Project

description: PuOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Pu–Os bond distances ranging from 3.11–3.16 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Pu3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsPu6Os6 cuboctahedra. All Os–Os bond lengths are 2.70 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Pu3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsPu6Os6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.74 Å) Os–Os bond lengths.
DOI: 10.17188/1733572
title: Materials Data on BeBiO3 by Materials Project

description: BeBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.84 Å. Bi is bonded to twelve equivalent O atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Bi–O bond lengths are 2.60 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Bi atoms.
DOI: 10.17188/1733573
title: Materials Data on Tb3Te3N by Materials Project

description: Tb3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.21–3.40 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.23 Å. There are a spread of Tb–Te bond distances ranging from 3.04–3.25 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.23 Å. There are a spread of Tb–Te bond distances ranging from 3.07–3.33 Å. N3- is bonded to four Tb3+ atoms to form edge-sharing NTb4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.
DOI: 10.17188/1733574
title: Materials Data on NaCe3 by Materials Project

description: NaCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ce atoms to form NaCe12 cuboctahedra that share corners with twelve equivalent NaCe12 cuboctahedra, edges with twenty-four equivalent CeNa4Ce8 cuboctahedra, faces with six equivalent NaCe12 cuboctahedra, and faces with twelve equivalent CeNa4Ce8 cuboctahedra. All Na–Ce bond lengths are 3.49 Å. Ce is bonded to four equivalent Na and eight equivalent Ce atoms to form CeNa4Ce8 cuboctahedra that share corners with twelve equivalent CeNa4Ce8 cuboctahedra, edges with eight equivalent NaCe12 cuboctahedra, edges with sixteen equivalent CeNa4Ce8 cuboctahedra, faces with four equivalent NaCe12 cuboctahedra, and faces with fourteen equivalent CeNa4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.49 Å.
DOI: 10.17188/1733575
title: Materials Data on SmNiPb by Materials Project

description: SmNiPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Pb atoms. There are a spread of Sm–Ni bond distances ranging from 3.04–3.45 Å. There are a spread of Sm–Pb bond distances ranging from 3.20–3.32 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Pb atoms. There are a spread of Ni–Pb bond distances ranging from 2.66–2.93 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Sm and four equivalent Ni atoms.
DOI: 10.17188/1733576
title: Materials Data on K4ZrC5O15F2 by Materials Project

description: K4ZrC5O15F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of K–O bond distances ranging from 2.74–3.14 Å. There are one shorter (2.53 Å) and one longer (2.77 Å) K–F bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. The K–F bond length is 2.67 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. Zr is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.35 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Zr–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zr, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Zr atom. In the second F site, F is bonded in a rectangular see-saw-like geometry to three K and one Zr atom.