Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cu3(IN)4”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3CuBAsO7 by Materials Project

Na3CuBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.70 Å) and three longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y5(CuO5)3 by Materials Project

Ba3Y5(CuO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.33 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, an edgeedge with one CuO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.55 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.65 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three CuO5 trigonal bipyramids, edges with two YO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.23–2.49 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, edges with two YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.85–2.48 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent YO7 pentagonal bipyramids and edges with two YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.44 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.83–2.44 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Y3+, and one Cu3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Y3+, and one Cu3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Y3+, and one Cu3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Y3+, and one Cu3+ atom to form distorted OBa3YCu trigonal bipyramids that share a cornercorner with one OBa3Y2Cu octahedra and an edgeedge with one OBa3YCu trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O2- site, O2- is bonded to three Ba2+, two Y3+, and one Cu3+ atom to form distorted OBa3Y2Cu octahedra that share a cornercorner with one OBa3YCu trigonal bipyramid and an edgeedge with one OBa3Y2Cu octahedra. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Y3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaCu6(HgO8)2 by Materials Project

Ba4CaCu6(HgO8)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba4CaCu6(HgO8)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first 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 2.67–2.85 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 2.67–2.84 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 2.65–2.82 Å. In the fourth 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 2.58–2.85 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.96 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.93 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCuAsO5 by Materials Project

CaCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.88 Å. Cu3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.52 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.70 Å) and one longer (1.83 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Cu3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuAsCO7 by Materials Project

Na2CuCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.68 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuBSO7 by Materials Project

Na2CuBSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.03 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.40 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu(PO3)4 by Materials Project

NaCu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.65 Å. Cu3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaZn2CuO6 by Materials Project

TaCuZn2O6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ta–O bond length. Cu3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.71 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+, one Cu3+, and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu3+, and three Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Cu3+ and two Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAsSe by Materials Project

CuAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded to one As1- and three equivalent Se2- atoms to form CuAsSe3 tetrahedra that share a cornercorner with one SeCu3As tetrahedra and corners with six equivalent CuAsSe3 tetrahedra. The Cu–As bond length is 2.40 Å. All Cu–Se bond lengths are 2.43 Å. As1- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent As1-, and one Se2- atom. Both As–As bond lengths are 2.57 Å. The As–Se bond length is 2.46 Å. Se2- is bonded to three equivalent Cu3+ and one As1- atom to form SeCu3As tetrahedra that share a cornercorner with one CuAsSe3 tetrahedra and corners with six equivalent SeCu3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu2(GeO4)3 by Materials Project

Cu2Zn3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Cu–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.25 Å) and four longer (2.40 Å) Zn–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent Zn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cu2C4SO16 by Materials Project

Na4Cu2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.51 Å) Na–O bond lengths. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cu6(PO4)8 by Materials Project

Ca3Cu6(PO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.27–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two CuO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.14 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.20 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.13 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.95 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one Cu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Cu3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuF5 by Materials Project

Li2CuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Li–F bond distances ranging from 1.92–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.33 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–F bond distances ranging from 1.90–1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–F bond distances ranging from 1.79–2.34 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–75°. There are three shorter (2.19 Å) and one longer (2.26 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.32 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.35 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.35 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cu–O bond distances ranging from 1.83–2.06 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Cu–O bond distances ranging from 1.80–2.10 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the eighth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. All Cu–O bond lengths are 1.86 Å. In the ninth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the tenth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.85 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Cu–O bond distances ranging from 1.89–2.17 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with two OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with two equivalent OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with five OCa2Cu2 tetrahedra, corners with three OCa2Cu2 trigonal pyramids, and edges with two OCaCu3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four equivalent OCa2Cu2 tetrahedra, corners with five OCaCu3 trigonal pyramids, and edges with two equivalent OCaCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form OCa2Cu2 tetrahedra that share corners with two equivalent OCa2Cu2 tetrahedra and corners with four equivalent OCaCu3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four OCa2Cu2 tetrahedra, corners with two OCaCu3 trigonal pyramids, and an edgeedge with one OCaCu3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2O5 by Materials Project

Ba2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCu4SbPb6S2(Cl2O13)2 by Materials Project

Cu4AlPb6SbS2(O13Cl2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one SbO6 octahedra and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Cu–O bond distances ranging from 1.91–2.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent CuO6 octahedra. There is four shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.63 Å. The Pb–Cl bond length is 2.61 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.22–2.61 Å. The Pb–Cl bond length is 2.65 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (1.98 Å) and four longer (2.02 Å) Sb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cu3+, two equivalent Pb4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two equivalent Pb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb4+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Al3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6YTl3(Cu2O7)3 by Materials Project

Sr6YTl3(Cu2O7)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two 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 2.56–2.88 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 2.62–2.96 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.37 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–1.99 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.05 Å) and four longer (2.65 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Tl–O bond distances ranging from 2.12–2.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCuO3 by Materials Project

EuCuO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.97 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Eu3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Eu3+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Eu3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗