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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu7PSe6 by Materials Project

Cu7PSe6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.45 Å. In the second 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 2.46–2.64 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 2.42–2.84 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent PSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.59 Å. In the fifth 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 2.46–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Cu–Se bond lengths. 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 2.41–2.91 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.23–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cu1+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3PSe4 by Materials Project

Cu3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SeCu3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu7PSe6 by Materials Project

Cu7PSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.99 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Cu–Se bond lengths. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 trigonal pyramids. There are three shorter (2.22 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPSe2 by Materials Project

CuPSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.53 Å) Cu–Se bond lengths. P3+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent PSe4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.51 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cu1+ and three equivalent P3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Cu1+ and one P3+ atom to form corner-sharing SeCu3P tetrahedra.

36 MATERIALS SCIENCE↗