Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cu”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two N atoms. All Pd–Cu bond lengths are 2.67 Å. There is one shorter (1.94 Å) and one longer (1.96 Å) Pd–N bond length. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.57 Å. There is one shorter (1.80 Å) and one longer (2.10 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.83 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.68 Å. There is one shorter (1.76 Å) and one longer (1.95 Å) Cu–N bond length. In the fourth Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.75 Å. There is one shorter (1.81 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and seven Cu atoms. There are six inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the fourth N site, N is bonded in an octahedral geometry to six Cu atoms. In the fifth N site, N is bonded in a square co-planar geometry to four Cu atoms. In the sixth N site, N is bonded in a linear geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Co4Cu by Materials Project

Co4CuAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to one Cu and eight Al atoms. The Co–Cu bond length is 2.55 Å. There are a spread of Co–Al bond distances ranging from 2.27–2.60 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the fourth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the fifth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the sixth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. In the seventh Co site, Co is bonded in a 10-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.40–2.57 Å. In the eighth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.57 Å. There are a spread of Co–Al bond distances ranging from 2.40–2.74 Å. In the ninth Co site, Co is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.38–2.72 Å. In the tenth Co site, Co is bonded in a 10-coordinate geometry to one Cu and nine Al atoms. The Co–Cu bond length is 2.59 Å. There are a spread of Co–Al bond distances ranging from 2.37–2.64 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to three Co and seven Al atoms. There are a spread of Cu–Al bond distances ranging from 2.41–2.65 Å. In the third Cu site, Cu is bonded in a distorted cuboctahedral geometry to two Co and ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–3.11 Å. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. There are one shorter (2.70 Å) and one longer (2.84 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.95 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. The Al–Al bond length is 2.70 Å. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Co and two Al atoms. The Al–Al bond length is 2.73 Å. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the eighth Al site, Al is bonded in a 2-coordinate geometry to three Co and two Al atoms. The Al–Al bond length is 2.84 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.76 Å. In the eleventh Al site, Al is bonded in a 4-coordinate geometry to three Co and one Cu atom. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.81 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Co, one Cu, and four Al atoms. Both Al–Al bond lengths are 2.89 Å. In the fifteenth Al site, Al is bonded in a distorted linear geometry to two Co and one Al atom. The Al–Al bond length is 2.73 Å. In the sixteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.73 Å. In the seventeenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the eighteenth Al site, Al is bonded in a 11-coordinate geometry to four Co, one Cu, and six Al atoms. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to four Co atoms. In the twentieth Al site, Al is bonded in a distorted linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.95 Å. In the twenty-first Al site, Al is bonded in a linear geometry to two equivalent Co, one Cu, and two equivalent Al atoms. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to two Co, one Cu, and one Al atom. In the twenty-third Al site, Al is bonded in a 5-coordinate geometry to three Co, two Cu, and two Al atoms. The Al–Al bond length is 2.73 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to three Co, one Cu, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9(PO4)8 by Materials Project

Cu9(PO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.49 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.95 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.95 Å) Cu–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Cu7O13 by Materials Project

Na7Cu7O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 trigonal bipyramids and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with four NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three NaO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.44 Å. There are seven inequivalent Cu+2.71+ sites. In the first Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–1.92 Å. In the second Cu+2.71+ site, Cu+2.71+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–1.93 Å. In the third Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. In the fourth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. In the fifth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. In the sixth Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.87 Å. In the seventh Cu+2.71+ site, Cu+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.87 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the fifth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eighth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the tenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the eleventh O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and two Cu+2.71+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cu2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Cu6O17 by Materials Project

La6Cu6O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.20–2.65 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.98 Å. In the fifth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. In the sixth Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.00 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the third O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with six OLa3Cu tetrahedra and corners with two equivalent OLa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two La3+ and three Cu+2.67+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share corners with two equivalent OLa2Cu3 trigonal bipyramids and edges with six OLa3Cu tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two La3+ and three Cu+2.67+ atoms. In the seventh O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the tenth O2- site, O2- is bonded to three La3+ and one Cu+2.67+ atom to form distorted OLa3Cu tetrahedra that share corners with seven OLa3Cu tetrahedra, a cornercorner with one OLa2Cu3 trigonal bipyramid, and an edgeedge with one OLa2Cu3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two La3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Cu+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa20Cu9O40 by Materials Project

LiLa20Cu9O40 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.94 Å) and two longer (2.39 Å) Li–O bond lengths. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.10 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.77 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.76 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.03 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.75 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.09 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.92–2.45 Å. In the second Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.46 Å. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four shorter (1.91 Å) and two longer (2.46 Å) Cu–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.11+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.11+ atom to form distorted OLiLa4Cu octahedra that share corners with two OLiLa4Cu octahedra, edges with two OLa4Cu2 octahedra, and faces with four OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.11+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3La14(CuO7)4 by Materials Project

Li3La14(CuO7)4 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.91–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 1.90–2.37 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.73 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.75 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.73 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.74 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are five inequivalent Cu+2.75+ sites. In the first Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the second Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.84–2.44 Å. In the third Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.36 Å) Cu–O bond lengths. In the fourth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.44 Å) Cu–O bond lengths. In the fifth Cu+2.75+ site, Cu+2.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.83 Å) and two longer (2.45 Å) Cu–O bond lengths. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.75+ atoms to form a mixture of distorted face and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the sixteenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventeenth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLa4Cu2 octahedra and edges with two OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the eighteenth O2- site, O2- is bonded to five La3+ and one Cu+2.75+ atom to form distorted OLa5Cu octahedra that share corners with five OLiLa5 octahedra, edges with two equivalent OLiLa5 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu+2.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La20Cu9O40 by Materials Project

La20Cu9O40 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.02 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.03 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.05 Å. There are five inequivalent Cu+2.22+ sites. In the first Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.91–2.42 Å. In the second Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the third Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cu–O bond distances ranging from 1.85–2.46 Å. In the fourth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. In the fifth Cu+2.22+ site, Cu+2.22+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.90 Å) and two longer (2.44 Å) Cu–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+2.22+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share a cornercorner with one OLa4Cu2 octahedra, a cornercorner with one OLa4Cu square pyramid, edges with two OLa4Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom. In the eighteenth O2- site, O2- is bonded to four La3+ and one Cu+2.22+ atom to form distorted OLa4Cu square pyramids that share a cornercorner with one OLa4Cu2 octahedra, edges with two OLa4Cu2 octahedra, edges with two equivalent OLa4Cu square pyramids, and faces with two OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.22+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, an edgeedge with one OLa4Cu2 octahedra, an edgeedge with one OLa4Cu square pyramid, faces with three OLa4Cu2 octahedra, and a faceface with one OLa4Cu square pyramid. The corner-sharing octahedra tilt angles range from 0–1°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.22+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Ga2Cu)2 by Materials Project

Ho3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.94 Å) and three longer (3.12 Å) Ho–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.35 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Ho–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.36 Å) Ho–Ga bond lengths. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.33 Å. In the sixth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.16 Å. There are a spread of Ho–Ga bond distances ranging from 2.96–3.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.51 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.52 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. All Cu–Cu bond lengths are 2.51 Å. The Cu–Ga bond length is 3.23 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Cu–Ga bond length is 3.24 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8CaY3Cu12(PbO4)8 by Materials Project

Sr8CaY3Cu12(PbO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.71–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.83 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.84 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Ca–O bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.41 Å) Y–O bond lengths. There are six inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.33 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.34 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.32 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.87 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.12 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–3.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.75+ atoms. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with six OSr2CaYCu2 octahedra and faces with two OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra, edges with four OSr4CuPb octahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr2CaYCu2 octahedra and edges with four OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.75+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.75+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with six OSr2CaYCu2 octahedra and edges with four OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the tenth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra, edges with four OSr4CuPb octahedra, and a faceface with one OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.75+, and four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.75+, and four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu+1.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two Cu+1.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.75+, and four Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cu+1.75+, and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca12Cu15Hg3O37 by Materials Project

Ba6Ca12Cu15Hg3O37 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.83 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Ca–O bond lengths. There are eight inequivalent Cu+2.13+ sites. In the first Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the fourth Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.79 Å. In the fifth Cu+2.13+ site, Cu+2.13+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.93 Å) and one longer (2.76 Å) Cu–O bond lengths. In the sixth Cu+2.13+ site, Cu+2.13+ is bonded in a rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.79 Å. In the seventh Cu+2.13+ site, Cu+2.13+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the eighth Cu+2.13+ site, Cu+2.13+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.73 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.04–2.64 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Cu+2.13+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu+2.13+, and one Hg2+ atom. In the third O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form distorted OCa4Cu2 octahedra that share corners with ten OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the sixth O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.13+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to four Ca2+ and two Cu+2.13+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.13+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.13+ atoms. In the tenth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.13+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with six OCa4Cu2 octahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Cu7Sn11 by Materials Project

Tb4Cu7Sn11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing TbCu4Sn8 cuboctahedra. All Tb–Cu bond lengths are 3.09 Å. There are four shorter (3.19 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to five Cu and eight Sn atoms to form a mixture of distorted corner and face-sharing TbCu5Sn8 cuboctahedra. There are four shorter (3.16 Å) and one longer (3.35 Å) Tb–Cu bond lengths. There are four shorter (3.23 Å) and four longer (3.26 Å) Tb–Sn bond lengths. In the third Tb site, Tb is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.33 Å) and four longer (3.39 Å) Tb–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.49 Å) Tb–Sn bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Tb–Cu bond distances ranging from 3.12–3.36 Å. All Tb–Sn bond lengths are 3.51 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.61 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Tb, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.36 Å. All Cu–Sn bond lengths are 2.66 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to five Tb and five Cu atoms. All Cu–Cu bond lengths are 2.46 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four Tb and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 8-coordinate geometry to four Tb, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.64 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.92 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Tb, two equivalent Cu, and five Sn atoms. There are one shorter (2.97 Å) and four longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Tb and five Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Tb and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Cu10O31 by Materials Project

La12Cu10O31 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. In the third La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.55 Å. In the fifth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.67 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.62 Å. There are six inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.60+ site, Cu+2.60+ is bonded in a T-shaped geometry to three O2- atoms. All Cu–O bond lengths are 1.79 Å. In the fifth Cu+2.60+ site, Cu+2.60+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. In the sixth Cu+2.60+ site, Cu+2.60+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent La3+ and one Cu+2.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and three Cu+2.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Cu+2.60+ atoms. In the eighth O2- site, O2- is bonded to three La3+ and one Cu+2.60+ atom to form distorted edge-sharing OLa3Cu trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three La3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the thirteenth O2- site, O2- is bonded to two equivalent La3+ and three Cu+2.60+ atoms to form distorted corner-sharing OLa2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to two La3+ and three Cu+2.60+ atoms to form distorted OLa2Cu3 trigonal bipyramids that share a cornercorner with one OLa2Cu3 trigonal bipyramid and an edgeedge with one OLa3Cu trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+2.60+ atom. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Cu+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Cu–F bond distances ranging from 1.93–2.34 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 2.02 Å. There are a spread of Cu–F bond distances ranging from 1.99–2.36 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.37 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. The Cu–O bond length is 1.88 Å. There are a spread of Cu–F bond distances ranging from 1.98–2.21 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.96–2.29 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cu–F bond distances ranging from 1.95–2.33 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cu–F bond distances ranging from 1.91–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Cu–O bond length is 2.07 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.43 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The Cu–O bond length is 1.85 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cu–O bond length is 1.87 Å. There are a spread of Cu–F bond distances ranging from 1.96–2.29 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–F bond distances ranging from 1.94–2.35 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.36 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.91–2.42 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.39 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Cu–F bond distances ranging from 1.91–2.41 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Cu–F bond distances ranging from 1.93–2.35 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cu–F bond distances ranging from 1.90–2.41 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. The Cu–O bond length is 1.99 Å. There are a spread of Cu–F bond distances ranging from 1.95–2.49 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr4Co3Cu5O24 by Materials Project

Ba4Sr4Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.84 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Cu–O bond lengths are 1.99 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.96–2.01 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eight OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa3SrCu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifteenth O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCoCu octahedra, and faces with four OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the seventeenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the eighteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the nineteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the twentieth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the twenty-first O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6OF11 by Materials Project

Cu6OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Cu–O bond length is 1.85 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.37 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Cu–F bond distances ranging from 1.92–2.33 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Cu–F bond distances ranging from 1.94–2.31 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form CuOF5 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.37 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with eight CuOF5 octahedra and edges with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Cu–F bond distances ranging from 1.92–2.33 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to one O2- and five F1- atoms to form distorted CuOF5 octahedra that share corners with eight CuF6 octahedra and edges with two CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Cu–O bond length is 2.04 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.40 Å. O2- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗