DOE OSTI2020
Cu2AlSb(HO)12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Cu2AlSb(HO)12 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.18 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.33 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.32 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with three CuO6 octahedra and edges with three AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with six CuO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with six CuO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with six CuO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to one H1+ and five O2- atoms. The Sb–H bond length is 1.75 Å. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.07 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are thirty-six 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.69 Å) H–O bond length. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth 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 thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth 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 twentieth 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 twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third 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 twenty-fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fifth 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 twenty-sixth 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 twenty-seventh 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 twenty-eighth 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 twenty-ninth 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 thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one Sb5+ atom. In the thirty-first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.29 Å) H–O bond length. In the thirty-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 thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-fourth 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 thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sb5+ and three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+, one Al3+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one H1+ atom.