DOE OSTI2020
Sb2Te3(SeF4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three Se2- and one F1- atom. There are a spread of Te–Se bond distances ranging from 2.49–3.45 Å. The Te–F bond length is 3.02 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to two Se2- and one F1- atom. There are one shorter (2.54 Å) and one longer (2.63 Å) Te–Se bond lengths. The Te–F bond length is 2.85 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Te–Se bond lengths. There are one shorter (2.77 Å) and one longer (2.99 Å) Te–F bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Te4+ and two F1- atoms. There are one shorter (3.00 Å) and one longer (3.09 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Te4+ and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.05–3.49 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te4+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.21–3.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and two Se2- atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Se2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+, one Te4+, and one Se2- atom.