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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCaCuO3 by Materials Project

SrCaCuO3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. 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 SrO7 pentagonal bipyramids, edges with five equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.44–2.61 Å. 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 CaO7 pentagonal bipyramids, edges with five equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form OSr4CaCu octahedra that share corners with eleven OSr2Ca2Cu2 octahedra, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with two equivalent OSr2Ca2Cu2 octahedra, and faces with four OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 5–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca(CuO2)4 by Materials Project

Sr3Ca(CuO2)4 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 body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. 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 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OCa4Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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 SrCa(CuO2)2 by Materials Project

SrCa(CuO2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent CaO7 pentagonal bipyramids, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.42–2.65 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent SrO7 pentagonal bipyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.64 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 1.88–1.97 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 1.95–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 trigonal bipyramids, and faces with two equivalent OSr4CaCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with seven OSrCa4Cu octahedra, corners with four equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSrCa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Cu2+ atom to form distorted OSrCa4Cu octahedra that share corners with four equivalent OSrCa4Cu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OCa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Cu2+ atom to form distorted OSr4CaCu octahedra that share corners with four equivalent OSr4CaCu octahedra, corners with seven OSr2Cu3 trigonal bipyramids, edges with eight OSrCa4Cu octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa(CuO2)2 by Materials Project

SrCa(CuO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.58 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.58 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗