cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741185
title: Materials Data on TlIn by Materials Project

description: TlIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Tl and six In atoms to form TlTl6In6 cuboctahedra that share corners with twelve TlTl6In6 cuboctahedra, edges with twelve TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent TlTl6In6 cuboctahedra, and faces with twelve InTl6In6 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–In bond lengths are 3.43 Å. In the second Tl site, Tl is bonded to ten equivalent Tl and six In atoms to form TlTl10In6 cuboctahedra that share corners with ten InTl6In6 cuboctahedra, corners with twelve TlTl6In6 cuboctahedra, edges with eight InTl6In6 cuboctahedra, edges with sixteen TlTl6In6 cuboctahedra, faces with sixteen equivalent TlTl10In6 cuboctahedra, and faces with eighteen InTl6In6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.47–6.93 Å. All Tl–In bond lengths are 3.43 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with twelve InTl6In6 cuboctahedra, edges with twelve equivalent TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with twelve equivalent TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å. In the second In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–Tl bond lengths are 3.43 Å. All In–In bond lengths are 3.47 Å. In the third In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å.
DOI: 10.17188/1741186
title: Materials Data on Sr3Ca5Mn8O20 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: 10.17188/1741187
title: Materials Data on KTeO4 by Materials Project

description: KTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.05 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom.
DOI: 10.17188/1741188
title: Materials Data on NaV2Bi3O10 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: 10.17188/1741189
title: Materials Data on Dy(GePt)2 by Materials Project

description: Dy(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.21–3.35 Å. There are a spread of Dy–Ge bond distances ranging from 3.13–3.48 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.54 Å. In the second Pt site, Pt is bonded to four equivalent Dy and four equivalent Ge atoms to form distorted PtDy4Ge4 tetrahedra that share corners with twelve equivalent GeDy4Pt4 tetrahedra, edges with two equivalent GeDy4Pt4 tetrahedra, edges with four equivalent PtDy4Ge4 tetrahedra, and faces with four equivalent PtDy4Ge4 tetrahedra. There are a spread of Pt–Ge bond distances ranging from 2.55–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Dy and five Pt atoms. In the second Ge site, Ge is bonded to four equivalent Dy and four equivalent Pt atoms to form distorted GeDy4Pt4 tetrahedra that share corners with twelve equivalent PtDy4Ge4 tetrahedra, edges with two equivalent PtDy4Ge4 tetrahedra, edges with four equivalent GeDy4Pt4 tetrahedra, and faces with four equivalent GeDy4Pt4 tetrahedra.
DOI: 10.17188/1741190
title: Materials Data on Hg by Materials Project

description: Hg crystallizes in the cubic Pm-3n space group. The structure is one-dimensional and consists of two mercury molecules and three Hg ribbons oriented in the (0, 1, 0) direction. In each Hg ribbon, Hg is bonded in a linear geometry to two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.15 Å.
DOI: 10.17188/1741191
title: Materials Data on LiFePO4 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: 10.17188/1741192
title: Materials Data on NaPm3 by Materials Project

description: NaPm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Pm atoms to form NaPm12 cuboctahedra that share corners with twelve equivalent NaPm12 cuboctahedra, edges with twenty-four equivalent PmNa4Pm8 cuboctahedra, faces with six equivalent NaPm12 cuboctahedra, and faces with twelve equivalent PmNa4Pm8 cuboctahedra. All Na–Pm bond lengths are 3.64 Å. Pm is bonded to four equivalent Na and eight equivalent Pm atoms to form PmNa4Pm8 cuboctahedra that share corners with twelve equivalent PmNa4Pm8 cuboctahedra, edges with eight equivalent NaPm12 cuboctahedra, edges with sixteen equivalent PmNa4Pm8 cuboctahedra, faces with four equivalent NaPm12 cuboctahedra, and faces with fourteen equivalent PmNa4Pm8 cuboctahedra. All Pm–Pm bond lengths are 3.64 Å.
DOI: 10.17188/1741193
title: Materials Data on Nb3SiSnMo3 by Materials Project

description: Nb3Mo3SnSi crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to two equivalent Mo, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.62 Å) Nb–Mo bond lengths. There are one shorter (2.87 Å) and one longer (2.89 Å) Nb–Sn bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Nb–Si bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Si atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Mo–Sn bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Mo–Si bond lengths. Sn is bonded to six equivalent Nb and six equivalent Mo atoms to form SnNb6Mo6 cuboctahedra that share edges with six equivalent SnNb6Mo6 cuboctahedra and faces with eight equivalent SiNb6Mo6 cuboctahedra. Si is bonded to six equivalent Nb and six equivalent Mo atoms to form SiNb6Mo6 cuboctahedra that share edges with six equivalent SiNb6Mo6 cuboctahedra and faces with eight equivalent SnNb6Mo6 cuboctahedra.
DOI: 10.17188/1741195
title: Materials Data on Ca(CdAu2)2 by Materials Project

description: Ca(Au2Cd)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Au atoms to form a mixture of distorted edge and face-sharing CaAu12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.45 Å) Ca–Au bond lengths. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are two shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. Both Au–Au bond lengths are 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. The Au–Au bond length is 2.85 Å. All Au–Cd bond lengths are 2.97 Å. In the fifth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. There are one shorter (2.85 Å) and two longer (3.01 Å) Au–Au bond lengths. All Au–Cd bond lengths are 2.97 Å. In the sixth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ca, four Au, and four equivalent Cd atoms. All Au–Cd bond lengths are 2.97 Å. Cd is bonded in a 10-coordinate geometry to eight Au and two equivalent Cd atoms. Both Cd–Cd bond lengths are 2.81 Å.
DOI: 10.17188/1741196
title: Materials Data on CsCr(SO4)2 by Materials Project

description: CsCr(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form distorted CsO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent CsO6 cuboctahedra. All Cs–O bond lengths are 3.18 Å. Cr3+ is bonded to six equivalent O2- atoms to form distorted CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CsO6 cuboctahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom.
DOI: 10.17188/1741197
title: Materials Data on Hf3(Ni10B3)2 by Materials Project

description: Hf3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve equivalent Ni atoms to form distorted HfNi12 cuboctahedra that share edges with twenty-four equivalent NiHfNi6B3 tetrahedra and faces with eight equivalent HfNi16 tetrahedra. All Hf–Ni bond lengths are 2.59 Å. In the second Hf site, Hf is bonded to sixteen Ni atoms to form distorted HfNi16 tetrahedra that share edges with six equivalent HfNi16 tetrahedra, edges with twelve equivalent NiHfNi6B3 tetrahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with four equivalent NiHfNi6B3 tetrahedra. There are four shorter (2.51 Å) and twelve longer (2.91 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Hf, six equivalent Ni, and three equivalent B atoms to form distorted NiHfNi6B3 tetrahedra that share corners with three equivalent NiHfNi6B3 tetrahedra, edges with three equivalent HfNi12 cuboctahedra, edges with three equivalent HfNi16 tetrahedra, edges with three equivalent NiHfNi6B3 tetrahedra, a faceface with one HfNi16 tetrahedra, and faces with six equivalent NiHfNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.66 Å. All Ni–B bond lengths are 2.14 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Hf, nine Ni, and two equivalent B atoms. There are one shorter (2.35 Å) and four longer (2.59 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1741198
title: Materials Data on BaMg by Materials Project

description: BaMg1 is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are two shorter (3.78 Å) and six longer (3.80 Å) Ba–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1741199
title: Materials Data on CrSnRu2 by Materials Project

description: CrRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.70 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.70 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1741201
title: Materials Data on V3OF11 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: 10.17188/1741203
title: Materials Data on NbWN3 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: 10.17188/1741204
title: Materials Data on Sr3Y3N5 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: 10.17188/1741205
title: Materials Data on Y2Ga8Co by Materials Project

description: Y2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of corner and face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.00–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.00 Å. There are two shorter (2.93 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Y and four Ga atoms.
DOI: 10.17188/1741206
title: Materials Data on TeHO3 by Materials Project

description: HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.
DOI: 10.17188/1741207
title: Materials Data on VFeCoO4 by Materials Project

description: FeCoVO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.95 Å) and two longer (1.98 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent VO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V3+, one Fe3+, and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V3+, two equivalent Fe3+, and one Co2+ atom.
DOI: 10.17188/1741208
title: Materials Data on CaO10 by Materials Project

description: CaO10 crystallizes in the tetragonal P4/mcc space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one CaO8 ribbon oriented in the (0, 0, 1) direction. In the CaO8 ribbon, Ca is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Ca–O bond lengths are 2.48 Å. O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.28 Å.
DOI: 10.17188/1741209
title: Materials Data on PmNd3 by Materials Project

description: PmNd3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Nd atoms to form PmNd12 cuboctahedra that share corners with six equivalent PmNd12 cuboctahedra, corners with twelve equivalent NdPm4Nd8 cuboctahedra, edges with eighteen equivalent NdPm4Nd8 cuboctahedra, faces with eight equivalent PmNd12 cuboctahedra, and faces with twelve equivalent NdPm4Nd8 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.70 Å) Pm–Nd bond lengths. Nd is bonded to four equivalent Pm and eight equivalent Nd atoms to form NdPm4Nd8 cuboctahedra that share corners with four equivalent PmNd12 cuboctahedra, corners with fourteen equivalent NdPm4Nd8 cuboctahedra, edges with six equivalent PmNd12 cuboctahedra, edges with twelve equivalent NdPm4Nd8 cuboctahedra, faces with four equivalent PmNd12 cuboctahedra, and faces with sixteen equivalent NdPm4Nd8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.70 Å) Nd–Nd bond lengths.
DOI: 10.17188/1741210
title: Materials Data on Ca7ZrN6 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: 10.17188/1741211
title: Materials Data on SrMg by Materials Project

description: SrMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.54–3.78 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1741212
title: Materials Data on K4MgCu3F12 by Materials Project

description: K4MgCu3F12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with two equivalent MgF6 octahedra, and faces with six CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.85–2.90 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–F bond distances ranging from 2.01–2.05 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one MgF6 octahedra, corners with five CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 2.00–2.05 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four CuF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 2.02–2.08 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.