Materials Data on CuSbAs2O7 by Materials Project

Abstract

CuSbAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.21 Å. In the second Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.21 Å. In the third Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.90–2.22 Å. In the fourth Cu1+ site, Cu1+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.20 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one CuO5 trigonal bipyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.93–2.05 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one CuO5 trigonal bipyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.94–2.06 Å. In the third Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one CuO5 trigonal bipyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.92–2.06 Å. In the fourth Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one CuO5 trigonal bipyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–2.39 Å. In the second As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.84 Å. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.83 Å. In the fourth As5+ site, As5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–2.38 Å. In the fifth As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.84 Å. In the sixth As5+ site, As5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–2.41 Å. In the seventh As5+ site, As5+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–2.40 Å. In the eighth As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and two As5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu1+, one Sb3+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to one Cu1+ and one Sb3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and two As5+ atoms.