Materials Data on ThSiSe by Materials Project

Abstract

ThSiSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to four Si and five Se atoms. All Th–Si bond lengths are 3.04 Å. There are four shorter (3.02 Å) and one longer (3.24 Å) Th–Se bond lengths. In the second Th site, Th is bonded in a 9-coordinate geometry to four Si and five Se atoms. All Th–Si bond lengths are 3.04 Å. There are four shorter (3.02 Å) and one longer (3.24 Å) Th–Se bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Si–Si bond lengths are 2.83 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. All Si–Si bond lengths are 2.83 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Si atoms. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to five Th atoms. There are four shorter (3.02 Å) and one longer (3.24 Å) Se–Th bond lengths.