Materials Data on Si60Te13P32Se3 by Materials Project

Abstract

(Si15P8)4(Te)13(Se)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional and consists of three selenium molecules, thirteen tellurium molecules, and one Si15P8 framework. In the Si15P8 framework, there are fourteen inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with four SiSi2P2 tetrahedra and corners with eight PSi3P tetrahedra. All Si–Si bond lengths are 2.34 Å. In the fourth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. Both Si–Si bond lengths are 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the fifth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the sixth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the seventh Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the eighth Si site, Si is bonded to two Si and two P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the ninth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.33 Å. In the tenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the eleventh Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.33 Å. In the twelfth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. The Si–Si bond length is 2.34 Å. Both Si–P bond lengths are 2.32 Å. In the thirteenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.33 Å. In the fourteenth Si site, Si is bonded to two Si and two equivalent P atoms to form distorted SiSi2P2 tetrahedra that share corners with four PSi3P tetrahedra and corners with eight SiSi4 tetrahedra. Both Si–Si bond lengths are 2.34 Å. Both Si–P bond lengths are 2.32 Å. There are four inequivalent P sites. In the first P site, P is bonded to three Si and one P atom to form distorted PSi3P tetrahedra that share corners with three equivalent PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. The P–P bond length is 2.29 Å. In the second P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three equivalent PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. The P–P bond length is 2.29 Å. In the third P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three PSi3P tetrahedra and corners with nine SiSi4 tetrahedra. In the fourth P site, P is bonded to three Si and one P atom to form PSi3P tetrahedra that share corners with three PSi3P tetrahedra and corners with nine SiSi4 tetrahedra.