Materials Data on AgBTe4C(OF4)5 by Materials Project

Abstract

AgBCTe4(OF4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AgBCTe4(OF4)5 clusters. Ag1+ is bonded in a 7-coordinate geometry to one C4+ and two O2- atoms. The Ag–C bond length is 2.04 Å. There are one shorter (2.31 Å) and one longer (2.45 Å) Ag–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te+5.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom.