Materials Data on Bi12O16F5 by Materials Project
Bi12O16F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.74 Å) and one longer (2.91 Å) Bi–F bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.61 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are one shorter (2.52 Å) and one longer (2.79 Å) Bi–F bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.73 Å) and one longer (2.77 Å) Bi–F bond lengths. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.84 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.81 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Bi–F bond lengths. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.55 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.41 Å. There are one shorter (2.49 Å) and one longer (2.80 Å) Bi–F bond lengths. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.61 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.75 Å) and one longer (2.94 Å) Bi–F bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi+3.08+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the third F1- site, F1- is bonded in a square co-planar geometry to four Bi+3.08+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi+3.08+ atoms.