Materials Data on Cu7PSe6 by Materials Project

Abstract

Cu7PSe6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.70 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.45–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, a cornercorner with one CuSe4 trigonal pyramid, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.56 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.46–2.66 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. Both Cu–Se bond lengths are 2.29 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.55 Å. In the twelfth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with five CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. In the thirteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the fourteenth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the fifteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–2.42 Å. In the sixteenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.44 Å. In the seventeenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.64 Å. In the eighteenth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.64 Å. In the nineteenth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) Cu–Se bond lengths. In the twentieth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the twenty-first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with two CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.60 Å. In the twenty-second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two PSe4 tetrahedra, corners with three CuSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. In the twenty-third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are two shorter (2.39 Å) and one longer (2.41 Å) Cu–Se bond lengths. In the twenty-fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Cu–Se bond lengths. In the twenty-fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two PSe4 tetrahedra, corners with four CuSe4 tetrahedra, and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.43–2.63 Å. In the twenty-sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two CuSe4 tetrahedra, corners with two PSe4 tetrahedra, and corners with three CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.41–2.57 Å. In the twenty-seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.42 Å. In the twenty-eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with three CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.22–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with four CuSe4 tetrahedra and a cornercorner with one CuSe4 trigonal pyramid. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with two CuSe4 trigonal pyramids. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the eighth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the ninth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the eleventh Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P trigonal pyramids that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the sixteenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the seventeenth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the eighteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the nineteenth Se2- site, Se2- is bonded to four Cu1+ atoms to form distorted corner-sharing SeCu4 trigonal pyramids. In the twentieth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and corners with two SeCu4 trigonal pyramids. In the twenty-second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted SeCu3P tetrahedra that share corners with six SeCu3P tetrahedra and a cornercorner with one SeCu4 trigonal pyramid. In the twenty-third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the twenty-fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.