Title: Materials Data on Nd3SOF5 by Materials Project

Abstract

Nd3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Nd–S bond lengths are 3.00 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Nd–O bond lengths. There are a spread of Nd–F bond distances ranging from 2.43–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 2.98 Å. The Nd–O bond length is 2.33 Å. There are a spread of Nd–F bond distances ranging from 2.38–2.58 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Nd–S bond lengths are 2.99 Å. The Nd–O bond length is 2.34 Å. There are a spread of Nd–F bond distances ranging from 2.37–2.53 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Nd–S bond lengths are 3.11 Å. Bothmore » Nd–O bond lengths are 2.40 Å. There are a spread of Nd–F bond distances ranging from 2.39–2.52 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Nd–S bond lengths are 2.97 Å. There are a spread of Nd–F bond distances ranging from 2.38–2.48 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Nd–S bond lengths are 3.10 Å. Both Nd–O bond lengths are 2.41 Å. There are a spread of Nd–F bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Nd3+, two O2-, and ten F1- atoms. There are one shorter (3.38 Å) and one longer (3.40 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.21–3.35 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+, four O2-, and eight F1- atoms. There are two shorter (3.21 Å) and two longer (3.22 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.17–3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and three S2- atoms to form distorted ONd4S3 tetrahedra that share corners with three equivalent ONd4S3 tetrahedra, corners with seven FNd4S3 tetrahedra, edges with two equivalent ONd4S3 tetrahedra, edges with four FNd4S3 tetrahedra, a faceface with one ONd4S3 tetrahedra, and faces with three FNd4S3 tetrahedra. In the second O2- site, O2- is bonded to four Nd3+ and three S2- atoms to form distorted ONd4S3 tetrahedra that share corners with three equivalent ONd4S3 tetrahedra, corners with seven FNd4S3 tetrahedra, edges with two equivalent ONd4S3 tetrahedra, edges with four FNd4S3 tetrahedra, a faceface with one ONd4S3 tetrahedra, and faces with three FNd4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Nd3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form FNd4S3 tetrahedra that share corners with four FNd4S3 tetrahedra, corners with six ONd4S3 tetrahedra, edges with six FNd4S3 tetrahedra, faces with two ONd4S3 tetrahedra, and faces with two equivalent FNd4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with two equivalent ONd4S3 tetrahedra, corners with eight FNd4S3 tetrahedra, edges with two equivalent ONd4S3 tetrahedra, edges with four FNd4S3 tetrahedra, faces with two equivalent ONd4S3 tetrahedra, and faces with two FNd4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with two equivalent ONd4S3 tetrahedra, corners with eight FNd4S3 tetrahedra, edges with two equivalent ONd4S3 tetrahedra, edges with four FNd4S3 tetrahedra, faces with two equivalent ONd4S3 tetrahedra, and faces with two FNd4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Nd3+ and three S2- atoms to form distorted FNd4S3 tetrahedra that share corners with four ONd4S3 tetrahedra, corners with six FNd4S3 tetrahedra, edges with two equivalent FNd4S3 tetrahedra, edges with four ONd4S3 tetrahedra, and faces with four FNd4S3 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1220289

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; Nd3SOF5; F-Nd-O-S

OSTI Identifier:

1752605

DOI:

https://doi.org/10.17188/1752605