Title: Materials Data on Gd3SOF5 by Materials Project

Abstract

Gd3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Gd–S bond lengths are 2.92 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.38–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Gd–S bond lengths are 2.92 Å. The Gd–O bond length is 2.27 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.53 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Gd–S bond lengths are 2.92 Å. The Gd–O bond length is 2.29 Å. There are a spread of Gd–F bond distances ranging from 2.33–2.48 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Gd–S bond lengths are 3.05 Å. Bothmore » Gd–O bond lengths are 2.34 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.49 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Gd–S bond lengths are 2.91 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Gd–S bond lengths are 3.04 Å. Both Gd–O bond lengths are 2.35 Å. There are a spread of Gd–F bond distances ranging from 2.33–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Gd3+, two O2-, and ten F1- atoms. There are one shorter (3.31 Å) and one longer (3.34 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.14–3.30 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.14 Å. There are a spread of S–F bond distances ranging from 3.11–3.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ and three S2- atoms to form distorted OGd4S3 tetrahedra that share corners with three equivalent OGd4S3 tetrahedra, corners with seven FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, a faceface with one OGd4S3 tetrahedra, and faces with three FGd4S3 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ and three S2- atoms to form distorted OGd4S3 tetrahedra that share corners with three equivalent OGd4S3 tetrahedra, corners with seven FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, a faceface with one OGd4S3 tetrahedra, and faces with three FGd4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with four FGd4S3 tetrahedra, corners with six OGd4S3 tetrahedra, edges with six FGd4S3 tetrahedra, faces with two OGd4S3 tetrahedra, and faces with two equivalent FGd4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with two equivalent OGd4S3 tetrahedra, corners with eight FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, faces with two equivalent OGd4S3 tetrahedra, and faces with two FGd4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with two equivalent OGd4S3 tetrahedra, corners with eight FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, faces with two equivalent OGd4S3 tetrahedra, and faces with two FGd4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with four OGd4S3 tetrahedra, corners with six FGd4S3 tetrahedra, edges with two equivalent FGd4S3 tetrahedra, edges with four OGd4S3 tetrahedra, and faces with four FGd4S3 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Sun May 03 00:00:00 EDT 2020

Other Number(s):

mp-1224717

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; Gd3SOF5; F-Gd-O-S

OSTI Identifier:

1740191

DOI:

https://doi.org/10.17188/1740191