Title: Materials Data on Gd6S3(OF4)2 by Materials Project

Abstract

Gd6S3(OF4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (2.98 Å) and two longer (3.05 Å) Gd–S bond lengths. Both Gd–O bond lengths are 2.38 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (2.99 Å) and two longer (3.17 Å) Gd–S bond lengths. There are one shorter (2.32 Å) and two longer (2.34 Å) Gd–O bond lengths. There are one shorter (2.41 Å) and one longer (2.50 Å) Gd–F bond lengths. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to four S2-, two equivalent O2-, and three F1- atoms. There are two shorter (2.97 Å) and two longer (3.04 Å) Gd–S bond lengths. Both Gd–O bond lengths are 2.38 Å. There are a spread of Gd–F bond distances ranging from 2.35–2.45 Å. In the fourth Gd3+ site, Gd3+ is bonded inmore » a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.86 Å) and two longer (3.05 Å) Gd–S bond lengths. The Gd–O bond length is 2.31 Å. There are a spread of Gd–F bond distances ranging from 2.31–2.53 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to four S2-, three O2-, and two F1- atoms. There are two shorter (3.03 Å) and two longer (3.15 Å) Gd–S bond lengths. There are one shorter (2.30 Å) and two longer (2.31 Å) Gd–O bond lengths. There are one shorter (2.41 Å) and one longer (2.47 Å) Gd–F bond lengths. In the sixth Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four S2-, one O2-, and four F1- atoms. There are two shorter (2.92 Å) and two longer (3.00 Å) Gd–S bond lengths. The Gd–O bond length is 2.31 Å. There are a spread of Gd–F bond distances ranging from 2.30–2.54 Å. In the seventh 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 2.31–2.45 Å. In the eighth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Gd–S bond lengths are 2.90 Å. There are a spread of Gd–F bond distances ranging from 2.33–2.45 Å. In the ninth 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 2.30 Å. There are a spread of Gd–F bond distances ranging from 2.38–2.45 Å. In the tenth 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 2.35 Å. There are a spread of Gd–F bond distances ranging from 2.36–2.48 Å. In the eleventh 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 2.89 Å. The Gd–O bond length is 2.33 Å. There are a spread of Gd–F bond distances ranging from 2.40–2.44 Å. In the twelfth 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 2.89 Å. The Gd–O bond length is 2.27 Å. There are a spread of Gd–F bond distances ranging from 2.40–2.47 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to six Gd3+, three O2-, and seven F1- atoms. There are two shorter (3.21 Å) and one longer (3.42 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 2.99–3.32 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Gd3+, two equivalent O2-, and eight F1- atoms. Both S–O bond lengths are 3.19 Å. There are a spread of S–F bond distances ranging from 3.00–3.39 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+, three O2-, and seven F1- atoms. There are two shorter (3.17 Å) and one longer (3.27 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 2.98–3.31 Å. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to six Gd3+, four O2-, and six F1- atoms. There are a spread of S–O bond distances ranging from 3.18–3.39 Å. There are a spread of S–F bond distances ranging from 3.02–3.31 Å. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to six Gd3+, two O2-, and eight F1- atoms. There are one shorter (3.30 Å) and one longer (3.34 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.03–3.17 Å. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+, two O2-, and eight F1- atoms. There are one shorter (3.27 Å) and one longer (3.29 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.05–3.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ and four S2- atoms to form OGd4S4 tetrahedra that share corners with four OGd4S4 tetrahedra, corners with seven FGd4S4 tetrahedra, an edgeedge with one FGd4S3 tetrahedra, edges with two equivalent OGd4S4 tetrahedra, faces with two equivalent OGd4S4 tetrahedra, and faces with three FGd4S3 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ and four S2- atoms to form OGd4S4 tetrahedra that share corners with four OGd4S4 tetrahedra, corners with seven FGd4S3 tetrahedra, an edgeedge with one FGd4S3 tetrahedra, edges with two equivalent OGd4S4 tetrahedra, and faces with five FGd4S4 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ and four S2- atoms to form OGd4S4 tetrahedra that share corners with four OGd4S4 tetrahedra, corners with seven FGd4S3 tetrahedra, an edgeedge with one FGd4S3 tetrahedra, edges with two equivalent OGd4S4 tetrahedra, and faces with five FGd4S3 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ and four S2- atoms to form distorted OGd4S4 tetrahedra that share corners with two OGd4S4 tetrahedra, corners with nine FGd4S3 tetrahedra, an edgeedge with one FGd4S3 tetrahedra, edges with two equivalent OGd4S4 tetrahedra, faces with two equivalent OGd4S4 tetrahedra, and faces with three FGd4S3 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted 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 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 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 two equivalent FGd4S4 tetrahedra, corners with three OGd4S4 tetrahedra, edges with seven FGd4S3 tetrahedra, a faceface with one FGd4S4 tetrahedra, and faces with two equivalent OGd4S4 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 OGd4S4 tetrahedra, corners with three FGd4S4 tetrahedra, an edgeedge with one OGd4S4 tetrahedra, edges with six FGd4S3 tetrahedra, a faceface with one FGd4S4 tetrahedra, and faces with two equivalent OGd4S4 tetrahedra. In the ninth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form FGd4S3 tetrahedra that share a cornercorner with one FGd4S4 tetrahedra, corners with four OGd4S4 tetrahedra, edges with seven FGd4S3 tetrahedra, and faces with three OGd4S4 tetrahedra. In the tenth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form FGd4S3 tetrahedra that share corners with two equivalent FGd4S4 tetrahedra, corners with three OGd4S4 tetrahedra, an edgeedge with one OGd4S4 tetrahedra, edges with six FGd4S3 tetrahedra, a faceface with one OGd4S4 tetrahedra, and faces with two equivalent FGd4S4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with two equivalent FGd4S4 tetrahedra, corners with three OGd4S4 tetrahedra, an edgeedge with one OGd4S4 tetrahedra, edges with six FGd4S3 tetrahedra, and faces with three OGd4S4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with five OGd4S4 tetrahedra, an edgeedge with one OGd4S4 tetrahedra, edges with six FGd4S3 tetrahedra, a faceface with one OGd4S4 tetrahedra, and faces with two equivalent FGd4S4 tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Gd3+ and six S2- atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Gd3+ and six S2- atoms. In the fifteenth F1- site, F1- is bonded to four Gd3+ and four S2- atoms to form FGd4S4 tetrahedra that share corners with five OGd4S4 tetrahedra, corners with six FGd4S4 tetrahedra, edges with three FGd4S4 tetrahedra, faces with two equivalent OGd4S4 tetrahedra, and faces with three FGd4S3 tetrahedra. In the sixteenth F1- site, F1- is bonded to four Gd3+ and four S2- atoms to form FGd4S4 tetrahedra that share corners with five OGd4S4 tetrahedra, corners with six FGd4S3 tetrahedra, edges with three FGd4S4 tetrahedra, faces with two equivalent OGd4S4 tetrahedra, and faces with three FGd4S3 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1224731

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; Gd6S3(OF4)2; F-Gd-O-S

OSTI Identifier:

1753859

DOI:

https://doi.org/10.17188/1753859