DOI: 10.17188/1191147
title: Materials Data on Sb9Se4F39 by Materials Project

description: Sb9Se4F39 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Sb+4.56+ sites. In the first Sb+4.56+ site, Sb+4.56+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.72 Å. In the second Sb+4.56+ site, Sb+4.56+ is bonded in a 6-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.41 Å. In the third Sb+4.56+ site, Sb+4.56+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.60 Å. In the fourth Sb+4.56+ site, Sb+4.56+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.36 Å. In the fifth Sb+4.56+ site, Sb+4.56+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. In the sixth Sb+4.56+ site, Sb+4.56+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the seventh Sb+4.56+ site, Sb+4.56+ 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. In the eighth Sb+4.56+ site, Sb+4.56+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.96 Å. In the ninth Sb+4.56+ site, Sb+4.56+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.96 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 8-coordinate geometry to two equivalent Se+0.50- and six F1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 2.66–3.44 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 8-coordinate geometry to two equivalent Se+0.50- and six F1- atoms. There are a spread of Se–F bond distances ranging from 2.83–3.40 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 10-coordinate geometry to two equivalent Se+0.50- and eight F1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–Se bond lengths. There are a spread of Se–F bond distances ranging from 2.80–3.62 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to two equivalent Se+0.50- and four F1- atoms. There are a spread of Se–F bond distances ranging from 2.58–3.36 Å. There are thirty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Sb+4.56+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two Sb+4.56+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.56+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.56+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.56+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and one Se+0.50- atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the eighteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.56+ atoms. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and one Se+0.50- atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.56+ atoms. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the twenty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and one Se+0.50- atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.56+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.56+ atoms. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and one Se+0.50- atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.56+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.56+ atoms. In the thirty-second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the thirty-fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and one Se+0.50- atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and three Se+0.50- atoms. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.56+ atoms. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.56+ and two Se+0.50- atoms.