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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu5(Si2O7)2 by Materials Project

Cu5(Si2O7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.92 Å) and one longer (1.93 Å) Cu–O bond length. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Cu+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5(Si2O7)2 by Materials Project

Cu5(Si2O7)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.61 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.63 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Cu+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5(Si2O7)2 by Materials Project

Cu5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.97 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.40+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu+2.40+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.40+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.40+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.40+ and one Si4+ atom.

36 MATERIALS SCIENCE↗