Fe4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Fe4P6N12S framework. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one S(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms.
Fe4P6N12S crystallizes in the tetragonal I-42m space group. The structure consists of a Fe4P6N12S framework. Fe(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The Fe(1)-N(1) bond length is 1.86 Å. Both Fe(1)-N(2) bond lengths are 1.93 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. The P(1)-N(1) bond length is 1.75 Å. Both P(1)-N(2) bond lengths are 1.73 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. All P(2)-N(2) bond lengths are 1.64 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one S(1) atom. The N(1)-S(1) bond length is 2.11 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one P(2) atom. S(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms.