Title: Materials Data on Sb4S3N6(OF)12 by Materials Project

Abstract

(N2)3Sb4(SO4)3F12 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of eighteen ammonia molecules; two Sb4(SO4)3F12 clusters; and one Sb4(SO4)3F12 ribbon oriented in the (1, 0, 0) direction. In each Sb4(SO4)3F12 cluster, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–1.93 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SO4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.47 Å) Sb–O bond lengths. There is one shorter (1.90 Å) and two longer (1.92 Å) Sb–F bond length. In the third Sb5+ site, Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 trigonal bipyramids that share corners with two SO4 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. There is two shorter (1.88 Å)more » and one longer (1.89 Å) Sb–F bond length. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form SbO3F3 octahedra that share corners with three SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There is one shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SbO2F3 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SbO3F3 octahedra, a cornercorner with one SbO2F3 square pyramid, and a cornercorner with one SbO2F3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the Sb4(SO4)3F12 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. There are three shorter (1.88 Å) and one longer (2.20 Å) Sb–F bond lengths. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.88–2.18 Å. In the third Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form SbO2F4 octahedra that share a cornercorner with one SbO3F3 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. Both Sb–O bond lengths are 2.01 Å. There are a spread of Sb–F bond distances ranging from 1.88–2.20 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three F1- atoms to form distorted SbO3F3 octahedra that share corners with three SbO2F4 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–O bond distances ranging from 2.56–2.67 Å. There are two shorter (2.10 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. In the third S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

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)

Contributing Org.:

MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:

1318240

Report Number(s):

mp-1006611

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Resource Type:

Data

Resource Relation:

Related Information: https://materialsproject.org/citing

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE; crystal structure; Sb4S3N6(OF)12; F-N-O-S-Sb