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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuSiO3 by Materials Project

CuSiO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuSiO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSiO3 by Materials Project

CuSiO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CuSiO3 clusters. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.45 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.12–1.93 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.55 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (0.95 Å) and one longer (1.69 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.80 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom.

36 MATERIALS SCIENCE↗