Materials Data on FeTeBr7 by Materials Project

Abstract

FeTeBr7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–Br bond distances ranging from 2.31–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.31 Å) and three longer (2.38 Å) Fe–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.20 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.19 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.