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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba7Sn3Se13 by Materials Project

Ba7Sn3Se13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Se2- atoms to form distorted BaSe6 pentagonal pyramids that share a cornercorner with one SnSe4 tetrahedra, edges with two SnSe4 tetrahedra, and a faceface with one BaSe6 pentagonal pyramid. There are a spread of Ba–Se bond distances ranging from 3.23–3.60 Å. In the second 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 3.36–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.67 Å. In the fourth 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 3.28–3.89 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one BaSe6 pentagonal pyramid and an edgeedge with one BaSe6 pentagonal pyramid. There are two shorter (2.56 Å) and two longer (2.57 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent BaSe6 pentagonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.52–2.58 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to six Ba2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SnSe4 by Materials Project

Ba2SnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.86 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four equivalent BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, an edgeedge with one BaSe7 pentagonal bipyramid, and edges with three equivalent SnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.24–3.70 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one BaSe7 pentagonal bipyramid and edges with three equivalent BaSe7 pentagonal bipyramids. There are a spread of Sn–Se bond distances ranging from 2.55–2.59 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SnSe)32 by Materials Project

Ba(SnSe)32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to two equivalent Sn and seven Se atoms. Both Ba–Sn bond lengths are 3.58 Å. There are a spread of Ba–Se bond distances ranging from 3.31–3.64 Å. There are twenty inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–2.86 Å. In the second Sn site, Sn is bonded in a rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.72–3.08 Å. In the fifth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.81–3.11 Å. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Sn–Se bond lengths. In the eighth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.85 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.05 Å. In the tenth Sn site, Sn is bonded in a 4-coordinate geometry to three Se atoms. There are two shorter (2.81 Å) and one longer (2.91 Å) Sn–Se bond lengths. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the twelfth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–2.87 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.21 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba and three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.93 Å. In the fifteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. All Sn–Se bond lengths are 2.81 Å. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.91 Å. In the seventeenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the eighteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the nineteenth Sn site, Sn is bonded in a distorted octahedral geometry to six Se atoms. There are a spread of Sn–Se bond distances ranging from 2.85–3.30 Å. In the twentieth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.77 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 tetrahedra that share corners with two SeSn5 trigonal bipyramids and corners with two SeBaSn3 trigonal pyramids. In the fifth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 trigonal pyramids that share corners with three SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, and edges with two equivalent SeBaSn4 trigonal bipyramids. In the sixth Se site, Se is bonded to five Sn atoms to form distorted SeSn5 trigonal bipyramids that share corners with two equivalent SeSn4 tetrahedra, corners with two equivalent SeBaSn4 trigonal bipyramids, and corners with three SeBaSn3 trigonal pyramids. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the ninth Se site, Se is bonded in a see-saw-like geometry to one Ba and three Sn atoms. In the tenth Se site, Se is bonded to one Ba and four Sn atoms to form distorted SeBaSn4 trigonal bipyramids that share a cornercorner with one SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, a cornercorner with one SeSn4 trigonal pyramid, an edgeedge with one SeBaSn3 tetrahedra, an edgeedge with one SeBaSn4 trigonal bipyramid, and an edgeedge with one SeBaSn3 trigonal pyramid. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the twelfth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one Ba and three Sn atoms. In the fifteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the sixteenth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 tetrahedra that share corners with three SeBaSn3 trigonal pyramids and edges with two equivalent SeBaSn4 trigonal bipyramids. In the seventeenth Se site, Se is bonded in a 4-coordinate geometry to four Sn atoms. In the eighteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the nineteenth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 trigonal pyramids that share corners with two SeSn4 tetrahedra, corners with two SeSn5 trigonal bipyramids, and a cornercorner with one SeSn4 trigonal pyramid. In the twentieth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sn6Se13 by Materials Project

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°.

36 MATERIALS SCIENCE↗