cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748863
title: Materials Data on Bi by Materials Project

description: Bi is beta Polonium-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Bi–Bi bond distances ranging from 3.12–3.50 Å. In the second Bi site, Bi is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°.
DOI: 10.17188/1748864
title: Materials Data on SnH6C2S by Materials Project

description: SnC2H6S crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four hexamethylcyclotristannathiane molecules. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent C4- and two equivalent S2- atoms to form corner-sharing SnC2S2 tetrahedra. Both Sn–C bond lengths are 2.16 Å. Both Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to two C4- and two S2- atoms to form corner-sharing SnC2S2 tetrahedra. There are one shorter (2.15 Å) and one longer (2.17 Å) Sn–C bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Sn–S bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms.
DOI: 10.17188/1748865
title: Materials Data on Na2HfN2 by Materials Project

description: Na2HfN2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Na2HfN2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.41 Å. Hf4+ is bonded to six equivalent N3- atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.23 Å. N3- is bonded to three equivalent Na1+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NNa3Hf3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748866
title: Materials Data on Sc2BeB2Ir5 by Materials Project

description: BeSc2Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Be–Ir bond lengths are 2.53 Å. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.76–2.93 Å. There are one shorter (2.58 Å) and two longer (2.87 Å) Sc–B bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Be, four equivalent Sc, and two equivalent B atoms. Both Ir–B bond lengths are 2.20 Å. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. B is bonded in a 7-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1748867
title: Materials Data on MgCrFeO4 by Materials Project

description: MgFeCrO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. All Cr–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OMgCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+, one Cr3+, and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OMgCrFe2 trigonal pyramids.
DOI: 10.17188/1748868
title: Materials Data on Ca4Fe9O17 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: 10.17188/1748869
title: Materials Data on K3Os by Materials Project

description: K3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Os atoms to form a mixture of distorted face, edge, and corner-sharing KK4Os4 tetrahedra. All K–K bond lengths are 3.59 Å. All K–Os bond lengths are 3.59 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent K and six equivalent Os atoms. All K–Os bond lengths are 4.14 Å. Os is bonded in a body-centered cubic geometry to fourteen K atoms.
DOI: 10.17188/1748870
title: Materials Data on Na3ReN3 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: 10.17188/1748871
title: Materials Data on BaLiRu5O11 by Materials Project

description: LiBaRu5O11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are three shorter (1.88 Å) and two longer (2.35 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent LiO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are six shorter (2.92 Å) and six longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ru+3.80+ sites. In the first Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.03 Å) and two longer (2.06 Å) Ru–O bond lengths. In the second Ru+3.80+ site, Ru+3.80+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.00 Å) and three longer (2.03 Å) Ru–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ru+3.80+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ba2+, and two equivalent Ru+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.80+ atoms.
DOI: 10.17188/1748872
title: Materials Data on Yb2MgS4 by Materials Project

description: MgYb2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mg–S bond lengths are 2.53 Å. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.85–2.93 Å. S2- is bonded in a 5-coordinate geometry to one Mg2+ and four equivalent Yb3+ atoms.
DOI: 10.17188/1748873
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1748874
title: Materials Data on Ho2P7Rh12 by Materials Project

description: Ho2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ho is bonded to six equivalent Rh and six equivalent P atoms to form distorted HoP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent HoP6Rh6 cuboctahedra. All Ho–Rh bond lengths are 3.03 Å. There are three shorter (3.01 Å) and three longer (3.02 Å) Ho–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Ho and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.32–2.59 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent HoP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one HoP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.34–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.
DOI: 10.17188/1748875
title: Materials Data on BaTl4 by Materials Project

description: BaTl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to sixteen Tl atoms. There are a spread of Ba–Tl bond distances ranging from 3.69–4.24 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five equivalent Ba and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.19–3.32 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to three equivalent Ba and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.17–3.56 Å. In the third Tl site, Tl is bonded in a 10-coordinate geometry to four equivalent Ba and six Tl atoms. Both Tl–Tl bond lengths are 3.52 Å. In the fourth Tl site, Tl is bonded in a 11-coordinate geometry to four equivalent Ba and seven Tl atoms. The Tl–Tl bond length is 3.31 Å.
DOI: 10.17188/1748876
title: Materials Data on RbMg6BO8 by Materials Project

description: RbMg6BO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent RbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.31 Å) and two longer (2.42 Å) Rb–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.31 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.31 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent RbO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of Mg–O bond distances ranging from 2.01–2.38 Å. B3+ is bonded in a linear geometry to six O2- atoms. There is two shorter (1.42 Å) and four longer (2.31 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six equivalent ORbMg5 octahedra and edges with eight ORb2Mg2B2 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded to two equivalent Rb1+, two equivalent Mg2+, and two equivalent B3+ atoms to form distorted ORb2Mg2B2 octahedra that share corners with six ORb2Mg2B2 octahedra and edges with eight ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORb2Mg2B2 octahedra and edges with eight ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Rb1+, two equivalent Mg2+, and two equivalent B3+ atoms to form distorted ORb2Mg2B2 octahedra that share corners with six OMg6 octahedra and edges with eight ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.01 Å.
DOI: 10.17188/1748877
title: Materials Data on TiMo2W by Materials Project

description: TiWMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiWMo2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent Mo atoms. Both Ti–Mo bond lengths are 2.24 Å. W is bonded in a linear geometry to two equivalent Mo atoms. Both W–Mo bond lengths are 2.29 Å. Mo is bonded in a linear geometry to one Ti and one W atom.
DOI: 10.17188/1748878
title: Materials Data on Cs5V5FeCl6O13 by Materials Project

description: Cs5V5FeO13Cl6 crystallizes in the tetragonal P4/nmm 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 four equivalent O2- and four equivalent Cl1- atoms. All Cs–O bond lengths are 3.27 Å. All Cs–Cl bond lengths are 3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to seven O2- and six Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.36–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.63–3.97 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There is one shorter (1.63 Å) and four longer (1.99 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. Fe2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.46 Å) Fe–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe2+ atom.
DOI: 10.17188/1748880
title: Materials Data on Tl3GeF7 by Materials Project

description: Tl3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 2.77–3.15 Å. In the second Tl1+ site, Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.00 Å) and four longer (3.10 Å) Tl–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent TlF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ge–F bond lengths are 1.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to four Tl1+ and one Ge4+ atom. In the third F1- site, F1- is bonded to six Tl1+ atoms to form corner-sharing FTl6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°.
DOI: 10.17188/1748881
title: Materials Data on KEr2Cl7 by Materials Project

description: KEr2Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.77 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.69–2.78 Å. In the second Er3+ site, Er3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing ErCl7 pentagonal bipyramids. There are a spread of Er–Cl bond distances ranging from 2.68–2.74 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Er3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two Er3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms.
DOI: 10.17188/1748883
title: Materials Data on HoNiGe by Materials Project

description: HoNiGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Ho–Ni bond distances ranging from 2.95–3.21 Å. There are a spread of Ho–Ge bond distances ranging from 2.97–3.16 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Ho, one Ni, and three equivalent Ge atoms. The Ni–Ni bond length is 2.68 Å. There are two shorter (2.40 Å) and one longer (2.64 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.72 Å.
DOI: 10.17188/1748885
title: Materials Data on Mg4CuO5 by Materials Project

description: Mg4CuO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. 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 MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.11 Å) and four longer (2.13 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and four longer (2.15 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.