DOI: 10.17188/1205578
title: Materials Data on Ba2SnSe5 by Materials Project

description: Ba2SnSe5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.59 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.58 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.61 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.58 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.78 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.81 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six Se+1.60- atoms to form edge-sharing SnSe6 octahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.95 Å. In the second Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.60 Å. In the fourth Sn4+ site, Sn4+ is bonded in a tetrahedral geometry to four Se+1.60- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.60 Å. There are twenty inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the second Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn trigonal bipyramids. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded to four Ba2+ and one Sn4+ atom to form distorted edge-sharing SeBa4Sn square pyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.43 Å. In the tenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+ and two Sn4+ atoms. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. There are one shorter (2.51 Å) and one longer (2.96 Å) Se–Se bond lengths. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.42 Å. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two Ba2+ and two Sn4+ atoms. In the sixteenth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Ba2+ and one Se+1.60- atom. The Se–Se bond length is 2.41 Å. In the seventeenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the eighteenth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Ba2+ and two Se+1.60- atoms. In the nineteenth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Ba2+, one Sn4+, and one Se+1.60- atom. In the twentieth Se+1.60- site, Se+1.60- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sn4+ atom.