Materials Data on Ba6Sn6Se13 by Materials Project

Abstract

Ba6Sn6Se13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.31–3.63 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, and edges with three BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.73 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, an edgeedge with one BaSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.33–3.53 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.87 Å. There are six inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.66–2.80 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.65–3.42 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Sn–Se bond lengths. In the fourth Sn+2.33+ site, Sn+2.33+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.65–3.37 Å. In the fifth Sn+2.33+ site, Sn+2.33+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.41 Å. In the sixth Sn+2.33+ site, Sn+2.33+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three BaSe7 pentagonal bipyramids and an edgeedge with one BaSe7 pentagonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Ba2+ and four Sn+2.33+ atoms. In the second Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn trigonal bipyramids that share a cornercorner with one SeBa2Sn4 octahedra, corners with four SeBa4Sn square pyramids, an edgeedge with one SeBa4Sn2 octahedra, an edgeedge with one SeBa4Sn square pyramid, and edges with two equivalent SeBa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form SeBa4Sn trigonal bipyramids that share corners with three SeBa4Sn2 octahedra, corners with two equivalent SeBa4Sn square pyramids, edges with two SeBa4Sn square pyramids, and edges with two equivalent SeBa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–63°. In the fourth Se2- site, Se2- is bonded to two Ba2+ and four Sn+2.33+ atoms to form distorted SeBa2Sn4 octahedra that share corners with two equivalent SeBa2Sn4 octahedra, corners with two equivalent SeBa4Sn square pyramids, corners with two SeBa4Sn trigonal bipyramids, edges with two equivalent SeBa4Sn2 octahedra, and edges with four SeBa4Sn square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form SeBa4Sn square pyramids that share corners with four SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with two SeBa4Sn2 octahedra, edges with three SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share corners with two equivalent SeBa4Sn2 octahedra, corners with two equivalent SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, an edgeedge with one SeBa2Sn4 octahedra, edges with four SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–30°. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn+2.33+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and two Sn+2.33+ atoms. In the ninth Se2- site, Se2- is bonded to four Ba2+ and two Sn+2.33+ atoms to form distorted SeBa4Sn2 octahedra that share corners with five SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with two equivalent SeBa2Sn4 octahedra, edges with three SeBa4Sn square pyramids, an edgeedge with one SeBa4Sn trigonal bipyramid, and a faceface with one SeBa4Sn square pyramid. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and three Sn+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Sn+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share a cornercorner with one SeBa4Sn2 octahedra, corners with four SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with four SeBa4Sn2 octahedra, edges with two SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share corners with four SeBa4Sn2 octahedra, corners with six SeBa4Sn square pyramids, edges with five SeBa4Sn square pyramids, and a faceface with one SeBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 43–60°.