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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2SnSe5 by Materials Project

Sr2SnSe5 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.60 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.15–3.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.42 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Sr–Se bond distances ranging from 3.18–3.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se+1.60- atoms to form distorted corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.56–2.60 Å. In the second Sn4+ site, Sn4+ is bonded to five Se+1.60- atoms to form SnSe5 square pyramids that share a cornercorner with one SnSe4 tetrahedra and an edgeedge with one SnSe5 square pyramid. There are a spread of Sn–Se bond distances ranging from 2.58–3.06 Å. There are twelve inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to three Sr2+ and one Sn4+ atom. In the second Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.45 Å. In the third Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Se+1.60- atoms. Both Se–Se bond lengths are 2.48 Å. In the fifth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the sixth Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the seventh Se+1.60- site, Se+1.60- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn4+ atoms. In the eighth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the ninth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.60- atom. In the tenth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the eleventh Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids. In the twelfth Se+1.60- site, Se+1.60- is bonded to four Sr2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeSr4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sn2Se9 by Materials Project

Sr4Sn2Se9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.17–3.36 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.35 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted tetrahedral geometry to four Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–2.59 Å. In the second Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Sn–Se bond distances ranging from 2.57–3.34 Å. There are eight inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.46 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the fourth Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the fifth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn2+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn2+ atoms. In the seventh Se+1.33- site, Se+1.33- is bonded to four Sr2+ and one Sn2+ atom to form distorted edge-sharing SeSr4Sn trigonal bipyramids. In the eighth Se+1.33- site, Se+1.33- is bonded in a rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗