Materials Data on FeTeCl7 by Materials Project

FeTeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.01 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.