DOE OSTI2020
Y3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Y–S bond lengths are 2.89 Å. There are one shorter (2.31 Å) and one longer (2.36 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.35–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.88 Å. The Y–O bond length is 2.25 Å. There are a spread of Y–F bond distances ranging from 2.30–2.51 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Y–S bond lengths are 2.89 Å. The Y–O bond length is 2.27 Å. There are a spread of Y–F bond distances ranging from 2.29–2.46 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.31 Å. There are a spread of Y–F bond distances ranging from 2.31–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Y–S bond lengths are 2.87 Å. There are a spread of Y–F bond distances ranging from 2.31–2.40 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Y–S bond lengths are 3.01 Å. Both Y–O bond lengths are 2.32 Å. There are a spread of Y–F bond distances ranging from 2.30–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Y3+, two O2-, and ten F1- atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.09–3.26 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Y3+, 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 3.06–3.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ and three S2- atoms to form OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ and three S2- atoms to form distorted OY4S3 tetrahedra that share corners with three equivalent OY4S3 tetrahedra, corners with seven FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, a faceface with one OY4S3 tetrahedra, and faces with three FY4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four FY4S3 tetrahedra, corners with six OY4S3 tetrahedra, edges with six FY4S3 tetrahedra, faces with two OY4S3 tetrahedra, and faces with two equivalent FY4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with two equivalent OY4S3 tetrahedra, corners with eight FY4S3 tetrahedra, edges with two equivalent OY4S3 tetrahedra, edges with four FY4S3 tetrahedra, faces with two equivalent OY4S3 tetrahedra, and faces with two FY4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Y3+ and three S2- atoms to form distorted FY4S3 tetrahedra that share corners with four OY4S3 tetrahedra, corners with six FY4S3 tetrahedra, edges with two equivalent FY4S3 tetrahedra, edges with four OY4S3 tetrahedra, and faces with four FY4S3 tetrahedra.