Materials Data on Tb5Te9 by Materials Project

Abstract

Tb5Te9 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.60+ sites. In the first Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, corners with two equivalent TbTe6 pentagonal pyramids, and edges with two equivalent TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 2.95–3.17 Å. In the second Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 pentagonal pyramids that share corners with two TbTe5 square pyramids and edges with three TbTe6 pentagonal pyramids. There are a spread of Tb–Te bond distances ranging from 3.05–3.29 Å. In the third Tb+3.60+ site, Tb+3.60+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.89–3.48 Å. In the fourth Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share a cornercorner with one TbTe6 pentagonal pyramid, corners with two equivalent TbTe5 square pyramids, and a faceface with one TbTe5 square pyramid. There are a spread of Tb–Te bond distances ranging from 2.94–3.15 Å. In the fifth Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 pentagonal pyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, a cornercorner with one TbTe5 square pyramid, and edges with three TbTe6 pentagonal pyramids. There are a spread of Tb–Te bond distances ranging from 2.98–3.26 Å. In the sixth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.96–3.32 Å. In the seventh Tb+3.60+ site, Tb+3.60+ is bonded to six Te2- atoms to form distorted TbTe6 octahedra that share corners with two equivalent TbTe6 octahedra, an edgeedge with one TbTe7 pentagonal bipyramid, an edgeedge with one TbTe5 square pyramid, and a faceface with one TbTe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of Tb–Te bond distances ranging from 3.02–3.19 Å. In the eighth Tb+3.60+ site, Tb+3.60+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent TbTe7 pentagonal bipyramids, corners with two equivalent TbTe6 pentagonal pyramids, a cornercorner with one TbTe5 square pyramid, an edgeedge with one TbTe6 octahedra, and a faceface with one TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.04–3.35 Å. In the ninth Tb+3.60+ site, Tb+3.60+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.48 Å. In the tenth Tb+3.60+ site, Tb+3.60+ is bonded to five Te2- atoms to form TbTe5 square pyramids that share corners with two equivalent TbTe6 pentagonal pyramids and faces with two equivalent TbTe5 square pyramids. There are a spread of Tb–Te bond distances ranging from 2.98–3.18 Å. In the eleventh Tb+3.60+ site, Tb+3.60+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.92–3.19 Å. In the twelfth Tb+3.60+ site, Tb+3.60+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tb–Te bond distances ranging from 2.89–3.19 Å. There are twenty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to three Tb+3.60+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to three Tb+3.60+ and one Te2- atom. The Te–Te bond length is 2.89 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tb+3.60+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Tb+3.60+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Tb+3.60+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted square co-planar geometry to four Tb+3.60+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb+3.60+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to three Tb+3.60+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the eighteenth Te2- site, Te2- is bonded in a distorted see-saw-like geometry to four Tb+3.60+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Tb+3.60+ atoms. In the twentieth Te2- site, Te2- is bonded in a distorted T-shaped geometry to three Tb+3.60+ atoms. In the twenty-first Te2- site, Te2- is bonded in a linear geometry to two equivalent Tb+3.60+ atoms. In the twenty-second Te2- site, Te2- is bonded in a bent 150 degrees geometry to two equivalent Tb+3.60+ atoms.