DOE OSTI2020
Cu3B2O6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu2+ sites. In the first 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 1.85–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.00 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.42 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.38 Å. In the ninth 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 1.92–1.94 Å. In the tenth 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 1.92–1.95 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the thirteenth 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 1.94–2.03 Å. In the fourteenth 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 1.94–2.03 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.74 Å. In the seventeenth 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 1.96–2.02 Å. In the eighteenth 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 1.96–2.02 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid and an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra.