cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750368
title: Materials Data on K2AlHgCl6 by Materials Project

description: K2HgAlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.71 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.88 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.36 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg1+, and one Al3+ atom.
DOI: 10.17188/1750369
title: Materials Data on Tb2Be2SiO7 by Materials Project

description: Be2Tb2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.71 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.65 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Tb3+ atoms to form a mixture of distorted corner and edge-sharing OTb3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tb3+, and one Si4+ atom.
DOI: 10.17188/1750370
title: Materials Data on MnVSbO6 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: 10.17188/1750371
title: Materials Data on BaSmCoCuO6 by Materials Project

description: BaSmCoCuO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.93 Å. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.59–2.78 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There is two shorter (1.85 Å) and four longer (1.98 Å) Co–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Co4+, and one Cu3+ atom to form a mixture of distorted edge and corner-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+, one Co4+, and one Cu3+ atom.
DOI: 10.17188/1750372
title: Materials Data on Cs2K2B10O17 by Materials Project

description: Cs2K2B10O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.68 Å. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third 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 1.37–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one K1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, two equivalent K1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, two equivalent K1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one K1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms.
DOI: 10.17188/1750374
title: Materials Data on Pm3Hf by Materials Project

description: Pm3Hf is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Hf atoms to form PmPm8Hf4 cuboctahedra that share corners with twelve equivalent PmPm8Hf4 cuboctahedra, edges with eight equivalent HfPm12 cuboctahedra, edges with sixteen PmPm8Hf4 cuboctahedra, faces with four equivalent HfPm12 cuboctahedra, and faces with fourteen PmPm8Hf4 cuboctahedra. All Pm–Pm bond lengths are 3.51 Å. All Pm–Hf bond lengths are 3.51 Å. In the second Pm site, Pm is bonded to eight equivalent Pm and four equivalent Hf atoms to form PmPm8Hf4 cuboctahedra that share corners with four equivalent PmPm8Hf4 cuboctahedra, corners with eight equivalent HfPm12 cuboctahedra, edges with twenty-four PmPm8Hf4 cuboctahedra, faces with six equivalent HfPm12 cuboctahedra, and faces with twelve PmPm8Hf4 cuboctahedra. All Pm–Hf bond lengths are 3.51 Å. Hf is bonded to twelve Pm atoms to form HfPm12 cuboctahedra that share corners with four equivalent HfPm12 cuboctahedra, corners with eight equivalent PmPm8Hf4 cuboctahedra, edges with eight equivalent HfPm12 cuboctahedra, edges with sixteen equivalent PmPm8Hf4 cuboctahedra, faces with four equivalent HfPm12 cuboctahedra, and faces with fourteen PmPm8Hf4 cuboctahedra.
DOI: 10.17188/1750375
title: Materials Data on Mg2H32Ru2Cl10O17 by Materials Project

description: (Mg(H2O)6)2Ru2OCl10(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four magnesium;hexahydrate molecules, two pentachlororuthenium;hydrate molecules, and eight water molecules.
DOI: 10.17188/1750376
title: Materials Data on Dy6Al43V4 by Materials Project

description: Dy6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one V, and fifteen Al atoms. The Dy–Dy bond length is 3.45 Å. The Dy–V bond length is 3.51 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VDy2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Dy and ten Al atoms to form distorted VDy2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.11 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VDy2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlDy3Al9 cuboctahedra, and faces with three equivalent VDy2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Dy, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one V, and nine Al atoms. Both Al–Al bond lengths are 2.98 Å.
DOI: 10.17188/1750377
title: Materials Data on CeZnCuP2 by Materials Project

description: CeCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form CeP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.86 Å) and three longer (2.93 Å) Ce–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are one shorter (2.42 Å) and three longer (2.43 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Cu pentagonal bipyramids that share corners with three equivalent PCe3ZnCu3 pentagonal bipyramids and edges with twelve PCe3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1750379
title: Materials Data on LiCa3As2H by Materials Project

description: LiCa3As2H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to three As3- and one H1- atom to form distorted LiAs3H trigonal pyramids that share corners with three equivalent CaAs5H octahedra, corners with two equivalent LiAs3H trigonal pyramids, and edges with three equivalent CaAs5H octahedra. The corner-sharing octahedra tilt angles range from 2–37°. There are two shorter (2.55 Å) and one longer (2.58 Å) Li–As bond lengths. The Li–H bond length is 2.06 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five As3- and one H1- atom. There are a spread of Ca–As bond distances ranging from 3.03–3.26 Å. The Ca–H bond length is 2.34 Å. In the second Ca2+ site, Ca2+ is bonded to five As3- and one H1- atom to form distorted CaAs5H octahedra that share corners with three equivalent LiAs3H trigonal pyramids, edges with four equivalent CaAs5H octahedra, and edges with three equivalent LiAs3H trigonal pyramids. There are a spread of Ca–As bond distances ranging from 3.09–3.12 Å. The Ca–H bond length is 2.40 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four As3- and two equivalent H1- atoms. There are a spread of Ca–As bond distances ranging from 2.98–3.14 Å. Both Ca–H bond lengths are 2.41 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to two equivalent Li1+ and seven Ca2+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to one Li1+ and seven Ca2+ atoms. H1- is bonded to one Li1+ and four Ca2+ atoms to form corner-sharing HLiCa4 trigonal bipyramids.
DOI: 10.17188/1750380
title: Materials Data on Ti(Si2O5)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: 10.17188/1750382
title: Materials Data on SmAg(WO4)2 by Materials Project

description: SmAg(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.38–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.22 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one W6+, and one Ag1+ atom.
DOI: 10.17188/1750383
title: Materials Data on Mn(HO)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: 10.17188/1750384
title: Materials Data on V3CoO8 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: 10.17188/1750385
title: Materials Data on TbGa6 by Materials Project

description: TbGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing TbGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.25 Å) Tb–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Tb and five Ga atoms. There are one shorter (2.43 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Tb and three Ga atoms. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1750386
title: Materials Data on ThBiAu2 by Materials Project

description: ThAu2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Bi atoms. All Au–Bi bond lengths are 3.18 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1750387
title: Materials Data on SrLa2Mn3O9 by Materials Project

description: SrLa2Mn3O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.08 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.15 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Mn–O bond distances ranging from 1.97–2.02 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There is four shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two La3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms.
DOI: 10.17188/1750388
title: Materials Data on FeSiP3O11 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: 10.17188/1750389
title: Materials Data on Ba2CoCu2(SO)2 by Materials Project

description: Ba2CoCu2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.28 Å. All Ba–O bond lengths are 2.77 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.00 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.42 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.