Materials Data on Bi6As9Se4S10(O4F13)5 by Materials Project

Abstract

Bi6As9S8O16F65(Se)4(SO2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two sulfur dioxide molecules; one tetraselenetane molecule; and one Bi6As9S8O16F65 ribbon oriented in the (1, 0, 0) direction. In the Bi6As9S8O16F65 ribbon, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to two O and seven F atoms. There are one shorter (2.73 Å) and one longer (2.81 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.18–2.81 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.78 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.73 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.71 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.75 Å. There are five inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the fourth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the fifth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.79 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Bi and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. There are thirty-three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the seventeenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-fourth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one As atom. In the twenty-sixth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one As atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one As atom. In the thirtieth F site, F is bonded in a single-bond geometry to one As atom. In the thirty-first F site, F is bonded in a linear geometry to two Bi atoms. In the thirty-second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the thirty-third F site, F is bonded in a linear geometry to two equivalent Bi atoms.