Materials Data on TlAsH2F10 by Materials Project
TlAsH2F10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded to seven F1- atoms to form distorted TlF7 pentagonal bipyramids that share corners with two equivalent AsF6 octahedra and corners with four equivalent TlF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Tl–F bond distances ranging from 2.12–2.44 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent TlF7 pentagonal bipyramids. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.59 Å) H–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tl3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Tl3+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl3+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.