Materials Data on CuP4I by Materials Project

Abstract

CuP4I crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two P and two I1- atoms to form CuP2I2 tetrahedra that share corners with three CuPI3 tetrahedra and corners with two PP3I trigonal pyramids. There are one shorter (2.26 Å) and one longer (2.28 Å) Cu–P bond lengths. There are one shorter (2.58 Å) and one longer (2.60 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to one P and three I1- atoms to form CuPI3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with two CuP2I2 tetrahedra, corners with three PP3I trigonal pyramids, and an edgeedge with one CuPI3 tetrahedra. The Cu–P bond length is 2.23 Å. There are a spread of Cu–I bond distances ranging from 2.64–2.74 Å. In the third Cu1+ site, Cu1+ is bonded to one P and three I1- atoms to form CuPI3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with two CuP2I2 tetrahedra, corners with three PP3I trigonal pyramids, and an edgeedge with one CuPI3 tetrahedra. The Cu–P bond length is 2.23 Å. There are a spread of Cu–I bond distances ranging from 2.64–2.72 Å. In the fourth Cu1+ site, Cu1+ is bonded to two P and two I1- atoms to form CuP2I2 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with three CuP2I2 tetrahedra, and corners with three PP3I trigonal pyramids. There are one shorter (2.27 Å) and one longer (2.28 Å) Cu–P bond lengths. There are one shorter (2.66 Å) and one longer (2.71 Å) Cu–I bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to two P and two I1- atoms to form CuP2I2 tetrahedra that share corners with three CuP2I2 tetrahedra and corners with two PP3I trigonal pyramids. There are one shorter (2.26 Å) and one longer (2.28 Å) Cu–P bond lengths. There are one shorter (2.57 Å) and one longer (2.63 Å) Cu–I bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to two P and two I1- atoms to form CuP2I2 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with three CuP2I2 tetrahedra, and corners with three PP3I trigonal pyramids. There are one shorter (2.28 Å) and one longer (2.29 Å) Cu–P bond lengths. There are one shorter (2.63 Å) and one longer (2.74 Å) Cu–I bond lengths. There are twenty-four inequivalent P sites. In the first P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra and corners with two PP3I trigonal pyramids. There are a spread of P–P bond distances ranging from 2.22–2.26 Å. In the second P site, P is bonded in a 4-coordinate geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.23–2.26 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) P–P bond lengths. In the fourth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P site, P is bonded to three P and one I1- atom to form distorted PP3I trigonal pyramids that share a cornercorner with one PCuP3 tetrahedra, corners with four CuPI3 tetrahedra, and a cornercorner with one PP3I trigonal pyramid. There are a spread of P–P bond distances ranging from 2.25–2.27 Å. The P–I bond length is 3.67 Å. In the sixth P site, P is bonded to three P and one I1- atom to form distorted PP3I trigonal pyramids that share corners with two PCuP3 tetrahedra, corners with four CuP2I2 tetrahedra, and an edgeedge with one PP3I trigonal pyramid. There are a spread of P–P bond distances ranging from 2.22–2.29 Å. The P–I bond length is 3.63 Å. In the seventh P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.21 Å. In the eighth P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra and corners with two PP3I trigonal pyramids. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the ninth P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share corners with two CuPI3 tetrahedra. There are a spread of P–P bond distances ranging from 2.22–2.25 Å. In the tenth P site, P is bonded to three P and one I1- atom to form distorted PP3I trigonal pyramids that share corners with two PCuP3 tetrahedra, corners with four CuP2I2 tetrahedra, and an edgeedge with one PP3I trigonal pyramid. There are one shorter (2.26 Å) and one longer (2.27 Å) P–P bond lengths. The P–I bond length is 3.64 Å. In the eleventh P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the twelfth P site, P is bonded in a distorted trigonal non-coplanar geometry to three P atoms. The P–P bond length is 2.25 Å. In the thirteenth P site, P is bonded in a 4-coordinate geometry to three P and one I1- atom. The P–P bond length is 2.29 Å. The P–I bond length is 3.73 Å. In the fourteenth P site, P is bonded in a 1-coordinate geometry to one Cu1+ and three P atoms. In the fifteenth P site, P is bonded in a 4-coordinate geometry to one Cu1+ and three P atoms. The P–P bond length is 2.22 Å. In the sixteenth P site, P is bonded in a 3-coordinate geometry to three P atoms. The P–P bond length is 2.25 Å. In the seventeenth P site, P is bonded to one Cu1+ and three P atoms to form distorted corner-sharing PCuP3 tetrahedra. The P–P bond length is 2.23 Å. In the eighteenth P site, P is bonded to one Cu1+ and three P atoms to form distorted PCuP3 tetrahedra that share a cornercorner with one PCuP3 tetrahedra, corners with two CuP2I2 tetrahedra, and corners with two PP3I trigonal pyramids. In the nineteenth P site, P is bonded in a 4-coordinate geometry to one Cu1+ and three P atoms. There are a spread of P–P bond distances ranging from 2.22–2.29 Å. In the twentieth P site, P is bonded to three P and one I1- atom to form distorted PP3I trigonal pyramids that share a cornercorner with one PCuP3 tetrahedra, corners with four CuP2I2 tetrahedra, and a cornercorner with one PP3I trigonal pyramid. The P–P bond length is 2.21 Å. The P–I bond length is 3.74 Å. In the twenty-first P site, P is bonded in a distorted trigonal non-coplanar geometry to three P atoms. In the twenty-second P site, P is bonded in a distorted trigonal non-coplanar geometry to three P atoms. In the twenty-third P site, P is bonded in a 4-coordinate geometry to one Cu1+ and three P atoms. In the twenty-fourth P site, P is bonded to one Cu1+ and three P atoms to form distorted corner-sharing PCuP3 tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two Cu1+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Cu1+ and two P atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two Cu1+ and one P atom. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the fifth I1- site, I1- is bonded in a distorted water-like geometry to two Cu1+ and two P atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Cu1+ atoms.