Materials Data on Tb3SOF5 by Materials Project

Abstract

Tb3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Tb–S bond lengths are 2.89 Å. There are one shorter (2.33 Å) and one longer (2.36 Å) Tb–O bond lengths. There are a spread of Tb–F bond distances ranging from 2.35–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Tb–S bond lengths are 2.89 Å. The Tb–O bond length is 2.25 Å. There are a spread of Tb–F bond distances ranging from 2.30–2.51 Å. In the third Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Tb–S bond lengths are 2.90 Å. The Tb–O bond length is 2.26 Å. There are a spread of Tb–F bond distances ranging from 2.30–2.47 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Tb–S bond lengths are 3.02 Å. Both Tb–O bond lengths are 2.31 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.46 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Tb–S bond lengths are 2.87 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.40 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Tb–S bond lengths are 3.01 Å. Both Tb–O bond lengths are 2.32 Å. There are a spread of Tb–F bond distances ranging from 2.31–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Tb3+, two O2-, and ten F1- atoms. There are one shorter (3.28 Å) and one longer (3.31 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.10–3.26 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.11 Å. There are a spread of S–F bond distances ranging from 3.08–3.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ and three S2- atoms to form OTb4S3 tetrahedra that share corners with three equivalent OTb4S3 tetrahedra, corners with seven FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, a faceface with one OTb4S3 tetrahedra, and faces with three FTb4S3 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ and three S2- atoms to form distorted OTb4S3 tetrahedra that share corners with three equivalent OTb4S3 tetrahedra, corners with seven FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, a faceface with one OTb4S3 tetrahedra, and faces with three FTb4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Tb3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with four FTb4S3 tetrahedra, corners with six OTb4S3 tetrahedra, edges with six FTb4S3 tetrahedra, faces with two OTb4S3 tetrahedra, and faces with two equivalent FTb4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with two equivalent OTb4S3 tetrahedra, corners with eight FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, faces with two equivalent OTb4S3 tetrahedra, and faces with two FTb4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with two equivalent OTb4S3 tetrahedra, corners with eight FTb4S3 tetrahedra, edges with two equivalent OTb4S3 tetrahedra, edges with four FTb4S3 tetrahedra, faces with two equivalent OTb4S3 tetrahedra, and faces with two FTb4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Tb3+ and three S2- atoms to form distorted FTb4S3 tetrahedra that share corners with four OTb4S3 tetrahedra, corners with six FTb4S3 tetrahedra, edges with two equivalent FTb4S3 tetrahedra, edges with four OTb4S3 tetrahedra, and faces with four FTb4S3 tetrahedra.