Materials Data on Sm3SOF5 by Materials Project

Abstract

Sm3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Sm–S bond lengths are 2.96 Å. There are one shorter (2.37 Å) and one longer (2.40 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.39–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Sm–S bond lengths are 2.94 Å. The Sm–O bond length is 2.30 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.54 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Sm–S bond lengths are 2.95 Å. The Sm–O bond length is 2.31 Å. There are a spread of Sm–F bond distances ranging from 2.34–2.51 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Sm–S bond lengths are 3.07 Å. Both Sm–O bond lengths are 2.36 Å. There are a spread of Sm–F bond distances ranging from 2.36–2.50 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Sm–S bond lengths are 2.93 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.45 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Sm–S bond lengths are 3.06 Å. Both Sm–O bond lengths are 2.37 Å. There are a spread of Sm–F bond distances ranging from 2.35–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Sm3+, two O2-, and ten F1- atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.16–3.31 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Sm3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.17 Å. There are a spread of S–F bond distances ranging from 3.12–3.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ and three S2- atoms to form distorted OSm4S3 tetrahedra that share corners with three equivalent OSm4S3 tetrahedra, corners with seven FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, a faceface with one OSm4S3 tetrahedra, and faces with three FSm4S3 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ and three S2- atoms to form distorted OSm4S3 tetrahedra that share corners with three equivalent OSm4S3 tetrahedra, corners with seven FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, a faceface with one OSm4S3 tetrahedra, and faces with three FSm4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Sm3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with four FSm4S3 tetrahedra, corners with six OSm4S3 tetrahedra, edges with six FSm4S3 tetrahedra, faces with two OSm4S3 tetrahedra, and faces with two equivalent FSm4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with two equivalent OSm4S3 tetrahedra, corners with eight FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, faces with two equivalent OSm4S3 tetrahedra, and faces with two FSm4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with two equivalent OSm4S3 tetrahedra, corners with eight FSm4S3 tetrahedra, edges with two equivalent OSm4S3 tetrahedra, edges with four FSm4S3 tetrahedra, faces with two equivalent OSm4S3 tetrahedra, and faces with two FSm4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Sm3+ and three S2- atoms to form distorted FSm4S3 tetrahedra that share corners with four OSm4S3 tetrahedra, corners with six FSm4S3 tetrahedra, edges with two equivalent FSm4S3 tetrahedra, edges with four OSm4S3 tetrahedra, and faces with four FSm4S3 tetrahedra.