Materials Data on Na3InSb2 by Materials Project
Na3InSb2 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 Sb3- atoms to form NaSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, edges with two InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.19 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.24–3.45 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.35–3.75 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with six InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.09–3.17 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.23–3.58 Å. In the sixth Na1+ site, Na1+ is bonded to five Sb3- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with three NaSb4 tetrahedra, edges with three InSb4 tetrahedra, and edges with two equivalent NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.17–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with four NaSb4 tetrahedra, corners with four InSb4 tetrahedra, corners with three NaSb5 trigonal bipyramids, edges with two NaSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.91–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with two equivalent InSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with five NaSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of In–Sb bond distances ranging from 2.90–2.96 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms.