Materials Data on Ag3PSe4 by Materials Project

Abstract

Ag3PSe4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.64–2.70 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent PSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.67–2.72 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with twelve AgSe4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.28 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the second Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SeAg3P tetrahedra. In the third Se2- site, Se2- is bonded to three Ag1+ and one P5+ atom to form distorted corner-sharing SeAg3P tetrahedra.