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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2CuCO5 by Materials Project

Sr2CuCO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.61 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuCO5 by Materials Project

Sr2CuCO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.78 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. Cu2+ is bonded in a distorted 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. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuCO5 by Materials Project

Sr2CuCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.85–2.71 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cu2+, and one C4+ atom.

36 MATERIALS SCIENCE↗