DOE OSTI2020
Ho3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Ho–S bond lengths are 2.89 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Ho–O bond lengths. There are two shorter (2.34 Å) and three longer (2.41 Å) Ho–F bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Ho–S bond lengths are 2.87 Å. The Ho–O bond length is 2.23 Å. There are a spread of Ho–F bond distances ranging from 2.28–2.52 Å. In the third Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Ho–S bond lengths are 2.88 Å. The Ho–O bond length is 2.26 Å. There are a spread of Ho–F bond distances ranging from 2.27–2.44 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Ho–S bond lengths are 3.00 Å. Both Ho–O bond lengths are 2.29 Å. There are a spread of Ho–F bond distances ranging from 2.28–2.45 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Ho–S bond lengths are 2.87 Å. There are a spread of Ho–F bond distances ranging from 2.28–2.39 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Ho–S bond lengths are 3.00 Å. Both Ho–O bond lengths are 2.30 Å. There are a spread of Ho–F bond distances ranging from 2.28–2.51 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Ho3+, two O2-, and ten F1- atoms. There are one shorter (3.26 Å) and one longer (3.28 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 Ho3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.09 Å. There are a spread of S–F bond distances ranging from 3.05–3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ and three S2- atoms to form OHo4S3 tetrahedra that share corners with three equivalent OHo4S3 tetrahedra, corners with seven FHo4S3 tetrahedra, edges with two equivalent OHo4S3 tetrahedra, edges with four FHo4S3 tetrahedra, a faceface with one OHo4S3 tetrahedra, and faces with three FHo4S3 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ and three S2- atoms to form distorted OHo4S3 tetrahedra that share corners with three equivalent OHo4S3 tetrahedra, corners with seven FHo4S3 tetrahedra, edges with two equivalent OHo4S3 tetrahedra, edges with four FHo4S3 tetrahedra, a faceface with one OHo4S3 tetrahedra, and faces with three FHo4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Ho3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Ho3+ and three S2- atoms to form distorted FHo4S3 tetrahedra that share corners with four FHo4S3 tetrahedra, corners with six OHo4S3 tetrahedra, edges with six FHo4S3 tetrahedra, faces with two OHo4S3 tetrahedra, and faces with two equivalent FHo4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Ho3+ and three S2- atoms to form distorted FHo4S3 tetrahedra that share corners with two equivalent OHo4S3 tetrahedra, corners with eight FHo4S3 tetrahedra, edges with two equivalent OHo4S3 tetrahedra, edges with four FHo4S3 tetrahedra, faces with two equivalent OHo4S3 tetrahedra, and faces with two FHo4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Ho3+ and three S2- atoms to form distorted FHo4S3 tetrahedra that share corners with two equivalent OHo4S3 tetrahedra, corners with eight FHo4S3 tetrahedra, edges with two equivalent OHo4S3 tetrahedra, edges with four FHo4S3 tetrahedra, faces with two equivalent OHo4S3 tetrahedra, and faces with two FHo4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Ho3+ and three S2- atoms to form distorted FHo4S3 tetrahedra that share corners with four OHo4S3 tetrahedra, corners with six FHo4S3 tetrahedra, edges with two equivalent FHo4S3 tetrahedra, edges with four OHo4S3 tetrahedra, and faces with four FHo4S3 tetrahedra.