DOI: 10.17188/1265066
title: Materials Data on Tb2Au5F21 by Materials Project

description: Tb2Au5F21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.17–2.52 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tb–F bond distances ranging from 2.17–2.48 Å. There are five inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.00 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Au–F bond length. In the fifth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Au–F bond length. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Tb3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to two equivalent Tb3+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Tb3+ and one Au3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Au3+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom.