Materials Data on Tb8CrTe13Cl by Materials Project

Abstract

Tb8CrTe13Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.14–3.22 Å. The Tb–Cl bond length is 2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.47 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven Te2- and one Cl1- atom. There are a spread of Tb–Te bond distances ranging from 3.16–3.30 Å. The Tb–Cl bond length is 3.17 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Cl1- atoms. There are a spread of Tb–Te bond distances ranging from 3.21–3.28 Å. Both Tb–Cl bond lengths are 2.82 Å. In the sixth Tb3+ site, Tb3+ is bonded to seven Te2- atoms to form distorted TbTe7 pentagonal bipyramids that share corners with two equivalent CrTe6 octahedra and edges with two equivalent TbTe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–Te bond distances ranging from 3.08–3.17 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.53 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.15–3.59 Å. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with two equivalent TbTe7 pentagonal bipyramids and edges with two equivalent CrTe6 octahedra. There are a spread of Cr–Te bond distances ranging from 2.70–2.76 Å. There are thirteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Tb3+ and one Cr3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.54 Å. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form distorted TeTb5 trigonal bipyramids that share corners with two equivalent TeTb4Cr trigonal bipyramids and edges with five TeTb5 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded to four Tb3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing TeTb4Cr trigonal bipyramids. In the sixth Te2- site, Te2- is bonded to three Tb3+ and two equivalent Cr3+ atoms to form distorted TeTb3Cr2 trigonal bipyramids that share corners with two equivalent TeTb3Cr2 trigonal bipyramids and edges with four TeTb5 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.52 Å. Cl1- is bonded in a 4-coordinate geometry to four Tb3+ and six Te2- atoms.