Materials Data on SbTe2SeF6 by Materials Project
TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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 Sb5+ site, Sb5+ 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. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.