Materials Data on Sb3Au3F22 by Materials Project

Abstract

Au3Sb3F22 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Au3Sb3F22 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Au+4.33+ sites. In the first Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.06–2.17 Å. In the second Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.02–2.05 Å. In the third Au+4.33+ site, Au+4.33+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.07–2.11 Å. In the fourth Au+4.33+ site, Au+4.33+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.08–2.12 Å. In the fifth Au+4.33+ site, Au+4.33+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.06–2.16 Å. In the sixth Au+4.33+ site, Au+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 2.03–2.10 Å. There are six 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 1.88–2.01 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 1.88–2.02 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the sixth Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are forty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ 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 bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the thirty-first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Au+4.33+ atoms. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+4.33+ and one Sb3+ atom. In the thirty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Au+4.33+ atoms. In the forty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.