cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688307
title: Materials Data on Zr2FeTc by Materials Project

description: Zr2TcFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcFe ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Fe atom. The Zr–Tc bond length is 2.25 Å. The Zr–Fe bond length is 2.25 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Fe is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1688308
title: Materials Data on Sr2MnGe2O7 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: 10.17188/1688309
title: Materials Data on Li3MnP2HO8 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: 10.17188/1688312
title: Materials Data on YCdCu2 by Materials Project

description: YCu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YCu2Cd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.68 Å. Cu is bonded in a linear geometry to one Y and one Cd atom. The Cu–Cd bond length is 2.73 Å. Cd is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1688313
title: Materials Data on Pr3PBr3 by Materials Project

description: Pr3PBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent P and four equivalent Br atoms to form a mixture of edge and corner-sharing PrP2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–P bond lengths are 2.84 Å. There are two shorter (3.09 Å) and two longer (3.16 Å) Pr–Br bond lengths. P is bonded to six equivalent Pr atoms to form edge-sharing PPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1688314
title: Materials Data on U2Si3Os by Materials Project

description: U2OsSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to two equivalent Os2- and ten Si+1.33- atoms to form a mixture of edge and face-sharing USi10Os2 cuboctahedra. Both U–Os bond lengths are 2.97 Å. There are a spread of U–Si bond distances ranging from 2.98–3.05 Å. In the second U3+ site, U3+ is bonded to four equivalent Os2- and eight Si+1.33- atoms to form a mixture of edge and face-sharing USi8Os4 cuboctahedra. All U–Os bond lengths are 3.01 Å. There are a spread of U–Si bond distances ranging from 3.00–3.06 Å. Os2- is bonded in a 3-coordinate geometry to six U3+ and three Si+1.33- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Os–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six U3+ and three Si+1.33- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to six U3+, two equivalent Os2-, and one Si+1.33- atom. In the third Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to six U3+, one Os2-, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1688315
title: Materials Data on YbCo3P2 by Materials Project

description: YbCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.82–2.86 Å. There are six inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.25 Å) and four longer (2.53 Å) Co–P bond lengths. In the second Co+1.33+ site, Co+1.33+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.20 Å) and two longer (2.26 Å) Co–P bond lengths. In the third Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the fourth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.30 Å. In the fifth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.38 Å. In the sixth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eleven CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Co+1.33+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Co+1.33+ atoms.
DOI: 10.17188/1688317
title: Materials Data on Sr(LuSe2)2 by Materials Project

description: Sr(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.44 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Lu–Se bond distances ranging from 2.77–2.86 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeSr2Lu3 trigonal bipyramids.
DOI: 10.17188/1688318
title: Materials Data on InCuSeS by Materials Project

description: CuInSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra and corners with eight equivalent InSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.45 Å. Both Cu–S bond lengths are 2.32 Å. In3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form InSe2S2 tetrahedra that share corners with four equivalent InSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both In–Se bond lengths are 2.63 Å. Both In–S bond lengths are 2.54 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent SIn2Cu2 tetrahedra. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SIn2Cu2 tetrahedra that share corners with four equivalent SIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.
DOI: 10.17188/1688320
title: Materials Data on NdAlCu by Materials Project

description: NdCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.99 Å) and four longer (3.00 Å) Nd–Cu bond lengths. There are two shorter (3.27 Å) and four longer (3.32 Å) Nd–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Nd and six equivalent Al atoms. All Cu–Al bond lengths are 2.67 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Al atoms. All Cu–Al bond lengths are 2.83 Å. Al is bonded in a 12-coordinate geometry to six equivalent Nd, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.91 Å.
DOI: 10.17188/1688321
title: Materials Data on Li8Mn5Fe3(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: 10.17188/1688322
title: Materials Data on Ba2NdGaSe5 by Materials Project

description: Ba2NdGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.61 Å. Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share edges with two equivalent NdSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Nd–Se bond distances ranging from 2.91–3.12 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent NdSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Nd3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Nd3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Nd3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.
DOI: 10.17188/1688323
title: Materials Data on LiCu2Ni by Materials Project

description: LiNiCu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiNiCu2 ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Cu atoms. Both Li–Cu bond lengths are 2.51 Å. Ni is bonded in a linear geometry to two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.30 Å. Cu is bonded in a distorted linear geometry to one Li and one Ni atom.
DOI: 10.17188/1688324
title: Materials Data on KNaP6(PbO3)8 by Materials Project

description: KNaP6(PbO3)8 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.98 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.82 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.98 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.
DOI: 10.17188/1688325
title: Materials Data on KH6Rh(N3O4)2 by Materials Project

description: K(NO2)4Rh(NH3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight ammonia molecules; four rhodium molecules; and two K(NO2)4 ribbons oriented in the (1, 0, 0) direction. In each K(NO2)4 ribbon, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.36 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1688326
title: Materials Data on V5Se8 by Materials Project

description: V5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. All V–Se bond lengths are 2.56 Å. In the second V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–Se bond distances ranging from 2.45–2.64 Å. In the third V+3.20+ site, V+3.20+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–Se bond distances ranging from 2.45–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four V+3.20+ atoms. In the second Se2- site, Se2- is bonded to four V+3.20+ atoms to form a mixture of distorted corner and edge-sharing SeV4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three V+3.20+ atoms.
DOI: 10.17188/1688327
title: Materials Data on CaSmPd2 by Materials Project

description: CaSmPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.08 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sm–Pd bond lengths are 3.08 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms.
DOI: 10.17188/1688328
title: Materials Data on Sn3Mo by Materials Project

description: MoSn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to twelve Sn atoms to form MoSn12 cuboctahedra that share corners with four equivalent MoSn12 cuboctahedra, corners with eight equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen equivalent SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.18 Å) Mo–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Mo and eight Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with twelve equivalent SnSn8Mo4 cuboctahedra, edges with eight equivalent MoSn12 cuboctahedra, edges with sixteen SnSn8Mo4 cuboctahedra, faces with four equivalent MoSn12 cuboctahedra, and faces with fourteen SnSn8Mo4 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.18 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Mo and eight equivalent Sn atoms to form SnSn8Mo4 cuboctahedra that share corners with four equivalent SnSn8Mo4 cuboctahedra, corners with eight equivalent MoSn12 cuboctahedra, edges with twenty-four SnSn8Mo4 cuboctahedra, faces with six equivalent MoSn12 cuboctahedra, and faces with twelve SnSn8Mo4 cuboctahedra.
DOI: 10.17188/1688329
title: Materials Data on Ba3SrCo2Cu4(SO)4 by Materials Project

description: Ba3SrCo2Cu4(SO)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.75 Å. In the third Ba2+ site, 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 2.78 Å. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.26 Å. All Sr–O bond lengths are 2.62 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. In the second Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.01 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.42 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.