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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four SnO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.21–2.36 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four SnO4 tetrahedra, corners with three equivalent NaO4 trigonal pyramids, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SnO4 tetrahedra, corners with eight NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SnO4 tetrahedra, corners with five NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and an edgeedge with one SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.73 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four SnO4 tetrahedra, corners with five NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four SnO4 tetrahedra, corners with seven NaO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, corners with twelve NaO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 1.97–2.07 Å. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with three equivalent NaO4 trigonal pyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.96–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Sn4+ atom to form ONa3Sn tetrahedra that share a cornercorner with one ONa3Sn tetrahedra and corners with three equivalent ONa2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and one Sn4+ atom to form ONa3Sn tetrahedra that share a cornercorner with one ONa3Sn tetrahedra, a cornercorner with one ONa2Sn2 trigonal pyramid, and an edgeedge with one ONa2Sn2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and two Sn4+ atoms to form distorted ONa2Sn2 trigonal pyramids that share corners with four ONa3Sn tetrahedra, corners with two equivalent ONa2Sn2 trigonal pyramids, and an edgeedge with one ONa3Sn tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with nine NaO5 square pyramids, edges with three equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.47 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent SnO5 square pyramids, corners with six NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with five NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent SnO5 square pyramids, corners with nine NaO5 square pyramids, edges with two equivalent SnO5 square pyramids, and edges with four NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.41 Å. Sn4+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one SnO5 square pyramid, corners with seven NaO5 square pyramids, an edgeedge with one SnO5 square pyramid, and edges with seven NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 2.01–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with four equivalent ONa4Sn square pyramids, edges with eight ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with three equivalent ONa4Sn2 octahedra, corners with three equivalent ONa4Sn square pyramids, edges with seven ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°. In the third O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn square pyramids that share corners with eight ONa5Sn octahedra, corners with two equivalent ONa4Sn square pyramids, and edges with five ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 9–93°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent Sn4+ atoms to form ONa4Sn2 octahedra that share corners with six equivalent ONa4Sn2 octahedra, corners with two equivalent ONa4Sn square pyramids, edges with six ONa5Sn octahedra, and edges with two equivalent ONa4Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn2O7 by Materials Project

Na6Sn2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, edges with two equivalent SnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, edges with two equivalent SnO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.46 Å) and four longer (2.57 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent SnO4 tetrahedra, corners with four equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one SnO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 26°. There are a spread of Sn–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share a cornercorner with one ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, edges with three equivalent ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 95°. In the second O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form distorted ONa4Sn trigonal bipyramids that share corners with five equivalent ONa5Sn octahedra, corners with five ONa4Sn trigonal bipyramids, an edgeedge with one ONa5Sn octahedra, and edges with two equivalent ONa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–78°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share a cornercorner with one ONa5Sn octahedra, corners with six ONa4Sn trigonal bipyramids, edges with two equivalent ONa5Sn octahedra, and edges with four ONa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗