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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlOF by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl16O15F17 by Materials Project

Tl16O15F17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Tl sites. In the first Tl site, Tl is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Tl–O bond distances ranging from 2.18–2.71 Å. The Tl–F bond length is 2.59 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to two O and six F atoms. There are one shorter (2.16 Å) and one longer (2.19 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.36–2.56 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to six O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.44 Å) and one longer (2.72 Å) Tl–F bond lengths. In the fourth Tl site, Tl is bonded in a 4-coordinate geometry to three O and two F atoms. There are two shorter (2.21 Å) and one longer (2.61 Å) Tl–O bond lengths. There are one shorter (2.23 Å) and one longer (2.26 Å) Tl–F bond lengths. In the fifth Tl site, Tl is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.34 Å. There are one shorter (2.42 Å) and one longer (2.53 Å) Tl–F bond lengths. In the sixth Tl site, Tl is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.33 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.54 Å. In the seventh Tl site, Tl is bonded in a distorted body-centered cubic geometry to two O and six F atoms. There are one shorter (2.18 Å) and one longer (2.34 Å) Tl–O bond lengths. There are a spread of Tl–F bond distances ranging from 2.32–2.61 Å. In the eighth Tl site, Tl is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of Tl–O bond distances ranging from 2.25–2.29 Å. There are a spread of Tl–F bond distances ranging from 2.37–2.68 Å. In the ninth Tl site, Tl is bonded in a body-centered cubic geometry to one O and seven F atoms. The Tl–O bond length is 2.16 Å. There are a spread of Tl–F bond distances ranging from 2.20–2.51 Å. In the tenth Tl site, Tl is bonded in a 6-coordinate geometry to three O and three F atoms. There are one shorter (2.21 Å) and two longer (2.26 Å) Tl–O bond lengths. There are two shorter (2.30 Å) and one longer (2.42 Å) Tl–F bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to four Tl atoms. In the second O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two equivalent OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. In the third O site, O is bonded in a distorted trigonal planar geometry to three Tl atoms. In the fourth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the fifth O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with two equivalent FTl4 tetrahedra, corners with five OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the seventh O site, O is bonded to four Tl atoms to form OTl4 tetrahedra that share corners with four FTl4 tetrahedra, corners with five OTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the eighth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five OTl4 tetrahedra, corners with six FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the ninth O site, O is bonded to four Tl atoms to form distorted OTl4 tetrahedra that share corners with five FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and edges with two equivalent FTl4 tetrahedra. There are eleven inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the second F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with five OTl4 tetrahedra and corners with six FTl4 tetrahedra. In the third F site, F is bonded in a distorted water-like geometry to two Tl atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Tl atoms. In the fifth F site, F is bonded to four Tl atoms to form FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one OTl4 tetrahedra, and an edgeedge with one FTl4 tetrahedra. In the sixth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share corners with three FTl4 tetrahedra, corners with six OTl4 tetrahedra, an edgeedge with one FTl4 tetrahedra, and edges with two OTl4 tetrahedra. In the seventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to four Tl atoms. In the ninth F site, F is bonded to four Tl atoms to form distorted FTl4 tetrahedra that share a cornercorner with one FTl4 tetrahedra, corners with six OTl4 tetrahedra, edges with two FTl4 tetrahedra, and edges with three OTl4 tetrahedra. In the tenth F site, F is bonded in a 2-coordinate geometry to two Tl atoms. In the eleventh F site, F is bonded in a distorted trigonal non-coplanar geometry to three Tl atoms.

36 MATERIALS SCIENCE↗