cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192920
title: Materials Data on K4SnSe4 by Materials Project

description: K4SnSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form KSe6 octahedra that share corners with four equivalent KSe6 pentagonal pyramids, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.29–3.84 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 pentagonal pyramids that share corners with four equivalent KSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with two equivalent KSe6 octahedra, edges with two equivalent KSe6 pentagonal pyramids, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–79°. There are a spread of K–Se bond distances ranging from 3.37–3.80 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.86 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent KSe6 octahedra, corners with two equivalent KSe6 pentagonal pyramids, edges with two equivalent KSe6 octahedra, and edges with two equivalent KSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sn–Se bond distances ranging from 2.55–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Sn4+ atom.
DOI: 10.17188/1192922
title: Materials Data on Sr3YbRhO6 by Materials Project

description: Sr3YbRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.78 Å. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Yb–O bond lengths are 2.32 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent YbO6 pentagonal pyramids. All Rh–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Sr2+, one Yb3+, and one Rh3+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4YbRh octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1192923
title: Materials Data on Zr4Co7Ge6 by Materials Project

description: Zr4Co7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Zr is bonded to six equivalent Co and six equivalent Ge atoms to form ZrCo6Ge6 cuboctahedra that share corners with twelve equivalent ZrCo6Ge6 cuboctahedra, faces with six equivalent ZrCo6Ge6 cuboctahedra, and faces with two equivalent CoGe6 octahedra. All Zr–Co bond lengths are 2.79 Å. All Zr–Ge bond lengths are 2.85 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ge atoms to form CoGe6 octahedra that share faces with eight equivalent ZrCo6Ge6 cuboctahedra. All Co–Ge bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Zr and five Co atoms.
DOI: 10.17188/1192924
title: Materials Data on UTl4C3O11 by Materials Project

description: UTl4C3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom.
DOI: 10.17188/1192925
title: Materials Data on K2WSe4 by Materials Project

description: K2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.76 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.57–3.79 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.35 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one W6+ atom to form distorted SeK4W trigonal bipyramids that share a cornercorner with one SeK5W octahedra, corners with four equivalent SeK4W trigonal bipyramids, and edges with five equivalent SeK5W octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Se2- site, Se2- is bonded to five K1+ and one W6+ atom to form distorted SeK5W octahedra that share corners with four equivalent SeK5W octahedra, a cornercorner with one SeK4W trigonal bipyramid, edges with two equivalent SeK5W octahedra, and edges with five equivalent SeK4W trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom.
DOI: 10.17188/1192926
title: Materials Data on Na5SiAs3 by Materials Project

description: Na5SiAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.95–3.50 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.39 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent SiAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.10–3.43 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent SiAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.12 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent SiAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–2.99 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one SiAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Si4+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Si4+ atom.
DOI: 10.17188/1192927
title: Materials Data on BaAg5 by Materials Project

description: BaAg5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Ag atoms. There are six shorter (3.46 Å) and twelve longer (3.77 Å) Ba–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent Ba and six equivalent Ag atoms. All Ag–Ag bond lengths are 2.87 Å. In the second Ag site, Ag is bonded to four equivalent Ba and eight Ag atoms to form a mixture of edge, face, and corner-sharing AgBa4Ag8 cuboctahedra. All Ag–Ag bond lengths are 2.99 Å.
DOI: 10.17188/1192928
title: Materials Data on Ca(Al5Cr)2 by Materials Project

description: CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. Both Al–Cr bond lengths are 2.73 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Ca bond lengths are 3.31 Å. Both Al–Cr bond lengths are 2.53 Å. There are two shorter (2.72 Å) and two longer (2.93 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Cr bond lengths are 2.53 Å. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.64 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1192929
title: Materials Data on LiGaSiO4 by Materials Project

description: LiGaSiO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1192930
title: Materials Data on K3TaS4 by Materials Project

description: K3TaS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.69 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.78 Å. Ta5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ta5+ atom. In the second S2- site, S2- is bonded to five K1+ and one Ta5+ atom to form edge-sharing SK5Ta octahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Ta5+ atom.
DOI: 10.17188/1192931
title: Materials Data on K3Lu(PO4)2 by Materials Project

description: K3Lu(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.23 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent LuO6 octahedra. There are six shorter (3.16 Å) and six longer (3.36 Å) K–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LuO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom.
DOI: 10.17188/1192942
title: Materials Data on KBaPSe4 by Materials Project

description: KBaPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.85 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.68 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.22 Å) and one longer (2.23 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, three equivalent Ba2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1192943
title: Materials Data on SiP2O7 by Materials Project

description: SiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.76–1.80 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 three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–37°. There is three shorter (1.52 Å) and one longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–43°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Si4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1192944
title: Materials Data on Li(CuO)2 by Materials Project

description: LiCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four equivalent CuO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent LiO5 square pyramids, edges with four equivalent LiO5 square pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.64 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and four Cu+1.50+ atoms. In the second O2- site, O2- is bonded to three equivalent Li1+ and three Cu+1.50+ atoms to form edge-sharing OLi3Cu3 octahedra.