Materials Data on CuSb2BrO3 by Materials Project

Abstract

CuSb2O3Br crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.47 Å) Cu–Br bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.20 Å. There are two shorter (2.44 Å) and one longer (2.48 Å) Cu–Br bond lengths. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.10 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.50 Å. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Br1- atoms to form corner-sharing CuBr3O tetrahedra. The Cu–O bond length is 2.09 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Br bond lengths. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.03 Å) Sb–O bond lengths. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu1+ atoms. In the second Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Br1- site, Br1- is bonded in a trigonal planar geometry to three Cu1+ atoms.