Title: Materials Data on Dy3SOF5 by Materials Project

Abstract

Dy3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Dy–S bond lengths are 2.88 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.33–2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.87 Å. The Dy–O bond length is 2.24 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.50 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.88 Å. The Dy–O bond length is 2.26 Å. There are a spread of Dy–F bond distances ranging from 2.28–2.45 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 3.00 Å. Bothmore » Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.45 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Dy–S bond lengths are 2.86 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.39 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 2.99 Å. Both Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Dy3+, two O2-, and ten F1- atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.08–3.25 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Dy3+, 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 Dy3+ and three S2- atoms to form ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ and three S2- atoms to form distorted ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four FDy4S3 tetrahedra, corners with six ODy4S3 tetrahedra, edges with six FDy4S3 tetrahedra, faces with two ODy4S3 tetrahedra, and faces with two equivalent FDy4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four ODy4S3 tetrahedra, corners with six FDy4S3 tetrahedra, edges with two equivalent FDy4S3 tetrahedra, edges with four ODy4S3 tetrahedra, and faces with four FDy4S3 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1225346

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Dy3SOF5; Dy-F-O-S

OSTI Identifier:

1745244

DOI:

https://doi.org/10.17188/1745244