DOE OSTI2020
TlOF crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Tl–O bond distances ranging from 2.20–2.48 Å. There are one shorter (2.52 Å) and one longer (2.65 Å) Tl–F bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to five O2- and three F1- atoms. There are a spread of Tl–O bond distances ranging from 2.29–2.36 Å. There are a spread of Tl–F bond distances ranging from 2.49–2.69 Å. In the third Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.39 Å. There are a spread of Tl–F bond distances ranging from 2.25–2.66 Å. In the fourth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. Both Tl–O bond lengths are 2.28 Å. There are a spread of Tl–F bond distances ranging from 2.21–2.65 Å. In the fifth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.24–2.54 Å. The Tl–F bond length is 2.56 Å. In the sixth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Tl–O bond length is 2.17 Å. There are a spread of Tl–F bond distances ranging from 2.22–2.59 Å. In the seventh Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to two equivalent O2- and five F1- atoms. Both Tl–O bond lengths are 2.23 Å. There are a spread of Tl–F bond distances ranging from 2.31–2.50 Å. In the eighth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.38–2.62 Å. In the ninth Tl3+ site, Tl3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.74 Å. There are a spread of Tl–F bond distances ranging from 2.27–2.61 Å. In the tenth Tl3+ site, Tl3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Tl–O bond distances ranging from 2.27–2.50 Å. The Tl–F bond length is 2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Tl3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the fourth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, and edges with two equivalent OTl4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tl3+ atoms to form a mixture of distorted edge and corner-sharing OTl4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tl3+ atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, and edges with two OTl4 tetrahedra. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Tl3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to three Tl3+ atoms. In the tenth F1- site, F1- is bonded to four Tl3+ atoms to form distorted FTl4 tetrahedra that share corners with three OTl4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Tl3+ atoms.