Materials Data on AgBTe4C2(O3F10)2 by Materials Project

Abstract

AgBC2Te4(O3F10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgBC2Te4(O3F10)2 sheet oriented in the (1, 1, 1) direction. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent C4+ and two equivalent F1- atoms. Both Ag–C bond lengths are 2.09 Å. Both Ag–F bond lengths are 3.10 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two C4+ and four F1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–C bond lengths. There are a spread of Ag–F bond distances ranging from 2.81–2.99 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent C4+ and four F1- atoms. Both Ag–C bond lengths are 2.09 Å. There are two shorter (3.01 Å) and two longer (3.15 Å) Ag–F bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, 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 50–51°. There is three shorter (1.48 Å) and one longer (1.49 Å) B–O bond length. In the second B3+ site, 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 49–53°. All B–O bond lengths are 1.48 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are eight inequivalent Te5+ sites. In the first Te5+ site, Te5+ 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 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the second Te5+ site, Te5+ 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 (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the third Te5+ site, Te5+ 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 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the fourth Te5+ site, Te5+ 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 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the fifth Te5+ site, Te5+ 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 1.88 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. In the sixth Te5+ site, Te5+ 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 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the seventh Te5+ site, Te5+ 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 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the eighth Te5+ site, Te5+ 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 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ 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 distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te5+ atom. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirtieth F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Te5+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-sixth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one Te5+ atom.