DOI: 10.17188/1283639
title: Materials Data on Cu3P4Se4Br3 by Materials Project

description: Cu3P4Se4Br3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.48–2.55 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.46–2.57 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.48–2.55 Å. In the fourth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.56 Å. In the fifth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.55 Å. In the sixth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.21 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.57 Å. In the seventh Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.46–2.57 Å. In the eighth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.55 Å. In the ninth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.55 Å. In the tenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.21 Å. There are a spread of Cu–Br bond distances ranging from 2.46–2.59 Å. In the eleventh Cu+1.67+ site, Cu+1.67+ is bonded to one P+1.50+ and three Br1- atoms to form distorted corner-sharing CuPBr3 tetrahedra. The Cu–P bond length is 2.19 Å. There are a spread of Cu–Br bond distances ranging from 2.48–2.55 Å. In the twelfth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.21 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.57 Å. In the thirteenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.21 Å. There are a spread of Cu–Br bond distances ranging from 2.46–2.60 Å. In the fourteenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.46–2.58 Å. In the fifteenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.47–2.56 Å. In the sixteenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.49–2.55 Å. In the seventeenth Cu+1.67+ site, Cu+1.67+ is bonded to one P+1.50+ and three Br1- atoms to form distorted corner-sharing CuPBr3 tetrahedra. The Cu–P bond length is 2.19 Å. There are a spread of Cu–Br bond distances ranging from 2.48–2.55 Å. In the eighteenth Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to one P+1.50+ and three Br1- atoms. The Cu–P bond length is 2.20 Å. There are a spread of Cu–Br bond distances ranging from 2.48–2.56 Å. There are twenty-four inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.32 Å) P–Se bond lengths. In the fourth P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. In the fifth P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) P–Se bond lengths. In the sixth P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to one Cu+1.67+ and two Se2- atoms. Both P–Se bond lengths are 2.31 Å. In the seventh P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the eighth P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.33 Å. In the ninth P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. In the tenth P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. In the eleventh P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the twelfth P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) P–Se bond lengths. In the thirteenth P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. In the fourteenth P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. In the fifteenth P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. In the sixteenth P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. In the seventeenth P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.32 Å) P–Se bond lengths. In the eighteenth P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. In the nineteenth P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.32 Å) P–Se bond lengths. In the twentieth P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. In the twenty-first P+1.50+ site, P+1.50+ is bonded in a distorted tetrahedral geometry to one Cu+1.67+ and three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. In the twenty-second P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to one Cu+1.67+ and two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–Se bond lengths. In the twenty-third P+1.50+ site, P+1.50+ is bonded in a distorted water-like geometry to one Cu+1.67+ and two Se2- atoms. Both P–Se bond lengths are 2.31 Å. In the twenty-fourth P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the fourth Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P+1.50+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P+1.50+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P+1.50+ atoms. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the thirteenth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the fourteenth Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the fifteenth Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the seventeenth Se2- site, Se2- is bonded in an L-shaped geometry to two P+1.50+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P+1.50+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two P+1.50+ atoms. In the twentieth Se2- site, Se2- is bonded in a 2-coordinate geometry to two P+1.50+ atoms. In the twenty-first Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the twenty-second Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the twenty-third Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a water-like geometry to two P+1.50+ atoms. There are eighteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the sixth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the seventh Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the ninth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the eleventh Br1- site, Br1- is bonded in a trigonal non-coplanar geometry