DOI: 10.17188/1653058
title: Materials Data on Cu15Bi4(Se4I)4 by Materials Project

description: Cu15Bi4(Se4I)4 is Chalcostibite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fifteen inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.41–2.89 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.01 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.92 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.37 Å) and one longer (2.42 Å) Cu–Se bond lengths. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with four CuSe4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.50 Å) Cu–Se bond lengths. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with four CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.51 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four BiSe5 square pyramids and corners with four CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.51 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four BiSe5 square pyramids and corners with four CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.51 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to two Se2- and two equivalent I1- atoms to form CuSe2I2 tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with six CuSe4 tetrahedra. There are one shorter (2.35 Å) and one longer (2.44 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.63 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to two Se2- and two equivalent I1- atoms to form corner-sharing CuSe2I2 tetrahedra. There are one shorter (2.35 Å) and one longer (2.46 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.62 Å. In the eleventh Cu+1.60+ site, Cu+1.60+ is bonded to two Se2- and two equivalent I1- atoms to form CuSe2I2 tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with six CuSe4 tetrahedra. There are one shorter (2.35 Å) and one longer (2.44 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.64 Å. In the twelfth Cu+1.60+ site, Cu+1.60+ is bonded to two Se2- and two equivalent I1- atoms to form CuSe2I2 tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with four CuSe4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.47 Å) Cu–Se bond lengths. Both Cu–I bond lengths are 2.63 Å. In the thirteenth Cu+1.60+ site, Cu+1.60+ is bonded to three Se2- and one I1- atom to form CuSe3I tetrahedra that share corners with four BiSe5 square pyramids, corners with four CuSe2I2 tetrahedra, an edgeedge with one BiSe5 square pyramid, and edges with two equivalent CuSe3I tetrahedra. There are two shorter (2.46 Å) and one longer (2.51 Å) Cu–Se bond lengths. The Cu–I bond length is 2.69 Å. In the fourteenth Cu+1.60+ site, Cu+1.60+ is bonded to three Se2- and one I1- atom to form CuSe3I tetrahedra that share corners with two equivalent BiSe5 square pyramids and corners with four CuSe2I2 tetrahedra. There are one shorter (2.38 Å) and two longer (2.45 Å) Cu–Se bond lengths. The Cu–I bond length is 2.73 Å. In the fifteenth Cu+1.60+ site, Cu+1.60+ is bonded to three Se2- and one I1- atom to form CuSe3I tetrahedra that share corners with four BiSe5 square pyramids, corners with four CuSe2I2 tetrahedra, an edgeedge with one BiSe5 square pyramid, and edges with two equivalent CuSe3I tetrahedra. There are two shorter (2.46 Å) and one longer (2.51 Å) Cu–Se bond lengths. The Cu–I bond length is 2.69 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with ten CuSe4 tetrahedra, edges with two equivalent BiSe5 square pyramids, and an edgeedge with one CuSe3I tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.73–3.26 Å. In the second Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with eight CuSe4 tetrahedra and edges with two equivalent BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.76–3.08 Å. In the third Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with ten CuSe4 tetrahedra, edges with two equivalent BiSe5 square pyramids, and an edgeedge with one CuSe3I tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.73–3.25 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.27 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cu+1.60+, two equivalent Bi3+, and one Se2- atom. The Se–Se bond length is 2.50 Å. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cu+1.60+, two equivalent Bi3+, and one Se2- atom. The Se–Se bond length is 2.52 Å. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cu+1.60+, two equivalent Bi3+, and one Se2- atom. The Se–Se bond length is 2.46 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cu+1.60+, two equivalent Bi3+, and one Se2- atom. The Se–Se bond length is 2.53 Å. In the fifth Se2- site, Se2- is bonded to two Cu+1.60+ and two equivalent Bi3+ atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.60+ and two equivalent Bi3+ atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.60+ and two equivalent Bi3+ atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.60+ and two equivalent Bi3+ atoms to form corner-sharing SeCu2Bi2 tetrahedra. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Bi3+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Bi3+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cu+1.60+ and one Bi3+ atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Bi3+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Se2- atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Se2- atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Se2- atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.60+ and one Se2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Cu+1.60+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Cu+1.60+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.60+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.60+ atoms.