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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Cu2O5 by Materials Project

Sr2Cu2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

SrCuO3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–2.77 Å. There are three 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 and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.93–2.00 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with four CuO6 octahedra, an edgeedge with one CuO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with twelve OSr4Cu2 octahedra, edges with four OSr3Cu2 square pyramids, and faces with eight OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the third O site, O is bonded to three Sr and two equivalent Cu atoms to form distorted OSr3Cu2 square pyramids that share corners with eight equivalent OSr4Cu2 octahedra, corners with five OSr3Cu2 square pyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded in a distorted L-shaped geometry to four equivalent Sr and two Cu atoms. In the sixth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with eleven OSr4Cu2 octahedra, corners with four equivalent OSr3Cu2 square pyramids, edges with three OSr4Cu2 octahedra, faces with five OSr4Cu2 octahedra, and faces with two equivalent OSr3Cu2 square pyramids. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2O3 by Materials Project

SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO2 by Materials Project

SrCuO2 crystallizes in the tetragonal P4/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 2.63 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuO3 by Materials Project

Sr2CuO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.67 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Cu2+ atom to form OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight equivalent OSr5Cu octahedra, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3O5 by Materials Project

Sr2Cu3O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.66 Å) Sr–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 1.91–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with seven OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, an edgeedge with one OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, corners with five equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, faces with two equivalent OSr4Cu2 octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3O5 by Materials Project

Sr2Cu3O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.63 Å) and two longer (2.74 Å) Sr–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 is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 2–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO2 by Materials Project

SrCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form a mixture of distorted edge, face, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.70 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with four equivalent OSr5Cu octahedra, corners with seven equivalent OSr2Cu3 trigonal bipyramids, edges with eight equivalent OSr5Cu octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form OSr2Cu3 trigonal bipyramids that share corners with seven equivalent OSr5Cu octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2O3 by Materials Project

SrCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCu2O3 by Materials Project

SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.77 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.06 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with three equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr2Cu2 tetrahedra, and edges with three equivalent OSr2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr2Cu2 tetrahedra that share corners with two equivalent OSr2Cu2 tetrahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, and edges with four equivalent OSr2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuO4 by Materials Project

Sr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O site, O is bonded to five equivalent Sr and one Cu atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Cu2 octahedra, edges with eight equivalent OSr5Cu octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu2O3 by Materials Project

Sr2Cu2O3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2Cu2O3 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.63 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.08 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Sr2+ and three Cu1+ atoms to form OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Sr2+ and two Cu1+ atoms to form distorted OSr4Cu2 octahedra that share corners with two OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu1+ atoms to form distorted OSr4Cu2 octahedra that share corners with two OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuO3 by Materials Project

SrCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Sr–O bond lengths are 2.75 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O is bonded to four equivalent Sr and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗