Title: Materials Data on Sn4H26(Br4O5)3 by Materials Project

Abstract

(SnH5(OBr)3)4(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and four SnH5(OBr)3 clusters. In two of the SnH5(OBr)3 clusters, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.18 Å. There are two shorter (2.55 Å) and one longer (2.66 Å) Sn–Br bond lengths. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.22 Å. There are a spread of Sn–Br bond distances ranging from 2.55–2.64 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to twomore » O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sn4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In two of the SnH5(OBr)3 clusters, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.56–2.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn4+ and one H1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-1201479

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; Sn4H26(Br4O5)3; Br-H-O-Sn

OSTI Identifier:

1662298

DOI:

https://doi.org/10.17188/1662298