Materials Data on Cu3PS4 by Materials Project
Cu3PS4 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 S2- atoms to form CuS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.30 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent PS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.34 Å) Cu–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with twelve CuS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one P5+ atom to form corner-sharing SCu3P tetrahedra.