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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2BH5O6 by Materials Project

Cu2BH5O6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Cu2BH5O6 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3B6H2O13 by Materials Project

Cu3B6H2O13 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with eight BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.15 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.01 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with four BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with four BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗