Materials Data on Cs3Tb10C4Cl21 by Materials Project

Abstract

Cs3Tb10C4Cl21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.41–4.00 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share corners with two TbCCl5 octahedra, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are one shorter (2.49 Å) and one longer (2.56 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.70–2.79 Å. In the second Tb3+ site, Tb3+ is bonded to two C3- and five Cl1- atoms to form distorted TbC2Cl5 pentagonal bipyramids that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, edges with two TbCCl5 octahedra, and a faceface with one TbC2Cl5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.53 Å) Tb–C bond lengths. There are a spread of Tb–Cl bond distances ranging from 2.66–2.83 Å. In the third Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.20 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–3.03 Å. In the fourth Tb3+ site, Tb3+ is bonded to one C3- and five Cl1- atoms to form TbCCl5 octahedra that share a cornercorner with one TbC2Cl5 pentagonal bipyramid, an edgeedge with one TbCCl5 octahedra, and edges with two TbC2Cl5 pentagonal bipyramids. The Tb–C bond length is 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.65–2.82 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to four C3- and four Cl1- atoms. There are a spread of Tb–C bond distances ranging from 2.49–2.66 Å. There are a spread of Tb–Cl bond distances ranging from 2.78–3.16 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Tb3+ and one C3- atom. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cs1+ and two Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Tb3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Tb3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Tb3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cs1+ and two Tb3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Tb3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Tb3+ atoms.