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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(CuO3)2 by Materials Project

Co(CuO3)2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Co(CuO3)2 ribbons oriented in the (0, 1, 0) direction. Co is bonded in a square co-planar geometry to four equivalent O atoms. All Co–O bond lengths are 1.77 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a water-like geometry to one Co and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CuO3)2 by Materials Project

Ca3Cu2O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.61 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. 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 are a spread of Cu–O bond distances ranging from 1.82–1.95 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 1.82–1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa5Cu octahedra, corners with four equivalent OCa4Cu square pyramids, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa5Cu octahedra. The corner-sharing octahedral tilt angles are 39°. In the second O2- site, O2- is bonded to three Ca2+ and two equivalent Cu3+ atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with five equivalent OCa5Cu octahedra, corners with three OCa3Cu2 trigonal bipyramids, an edgeedge with one OCa3Cu2 trigonal bipyramid, and faces with two equivalent OCa4Cu square pyramids. The corner-sharing octahedra tilt angles range from 39–64°. In the third O2- site, O2- is bonded to four Ca2+ and one Cu3+ atom to form distorted OCa4Cu square pyramids that share corners with four equivalent OCa5Cu octahedra, corners with four equivalent OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Cu3+ atom to form distorted OCa5Cu octahedra that share corners with four equivalent OCa4Cu square pyramids, corners with six OCa3Cu2 trigonal bipyramids, edges with two equivalent OCa5Cu octahedra, edges with two equivalent OCa4Cu square pyramids, and faces with two equivalent OCa3Cu2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3(CuO3)2 by Materials Project

SrCa3(CuO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with seven CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with five CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six CaO7 pentagonal bipyramids, edges with three equivalent SrO7 pentagonal bipyramids, edges with four CaO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cu2+ atom to form OCa5Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Cu2+ atom to form OSrCa4Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Cu2+ atom to form OSr2Ca3Cu octahedra that share corners with eleven OSrCa3Cu2 octahedra, edges with eight OCa5Cu octahedra, and faces with two equivalent OSrCa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OCa5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to one Sr2+, three Ca2+, and two equivalent Cu2+ atoms to form OSrCa3Cu2 octahedra that share corners with fourteen OCa5Cu octahedra, edges with two equivalent OSrCa3Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(CuO3)2 by Materials Project

Sr3Ca(CuO3)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids, corners with four equivalent CaO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.64 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with three equivalent CaO7 pentagonal bipyramids, edges with four SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.64 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with six SrO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with five SrO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form OSr5Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Ca2+, and one Cu2+ atom to form distorted OSr3Ca2Cu octahedra that share corners with eleven OSr3CaCu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two equivalent OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two equivalent Cu2+ atoms to form OSr3CaCu2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr3CaCu2 octahedra, and faces with four OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 3–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2(CuO3)3 by Materials Project

V2(CuO3)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one VO4 tetrahedra, and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one VO4 tetrahedra, and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.77–2.40 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+2.67+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Cu+2.67+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cu+2.67+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cu+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Ga(CuO3)3 by Materials Project

Sr2Ca2Ga(CuO3)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.12 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 2.41–2.57 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+2.33+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Ca2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with six equivalent OCa4Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.

36 MATERIALS SCIENCE↗