Materials Data on Bi6O5F8 by Materials Project
Bi6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.36 Å. There are a spread of Bi–F bond distances ranging from 2.60–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.63 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.19–2.65 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. There are a spread of Bi–F bond distances ranging from 2.24–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.31 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.35–2.91 Å. In the sixth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.