Materials Data on Tb5RhBr9 by Materials Project

Tb5RhBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one Rh and five Br atoms to form distorted TbRhBr5 octahedra that share corners with three TbRh3Br3 octahedra and edges with six TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Tb–Rh bond length is 2.73 Å. There are a spread of Tb–Br bond distances ranging from 2.87–3.22 Å. In the second Tb site, Tb is bonded to six Br atoms to form a mixture of corner and edge-sharing TbBr6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tb–Br bond distances ranging from 2.75–2.93 Å. In the third Tb site, Tb is bonded to one Rh and five Br atoms to form TbRhBr5 octahedra that share corners with three TbRh3Br3 octahedra and edges with six TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. The Tb–Rh bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.87–3.21 Å. In the fourth Tb site, Tb is bonded to one Rh and five Br atoms to form TbRhBr5 octahedra that share corners with two TbRh3Br3 octahedra and edges with six TbRhBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. The Tb–Rh bond length is 2.75 Å. There are a spread of Tb–Br bond distances ranging from 2.92–3.01 Å. In the fifth Tb site, Tb is bonded to three equivalent Rh and three Br atoms to form a mixture of corner and edge-sharing TbRh3Br3 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. All Tb–Rh bond lengths are 2.83 Å. There are a spread of Tb–Br bond distances ranging from 3.04–3.10 Å. Rh is bonded to six Tb atoms to form edge-sharing RhTb6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.