Materials Data on Na2In2Sb3 by Materials Project

Abstract

Na2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb+2.67- atoms to form distorted NaSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and edges with four InSb4 tetrahedra. There are a spread of Na–Sb bond distances ranging from 3.28–3.49 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.22–3.50 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.78 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.66 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share a cornercorner with one NaSb6 pentagonal pyramid, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–3.01 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form distorted InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent NaSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.92 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with three equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, an edgeedge with one NaSb6 pentagonal pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with two equivalent NaSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to three Na1+ and three In3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share a cornercorner with one SbNa3In3 pentagonal pyramid, edges with three SbNa4In3 pentagonal bipyramids, and an edgeedge with one SbNa3In3 pentagonal pyramid. In the third Sb+2.67- site, Sb+2.67- is bonded to four Na1+ and three In3+ atoms to form SbNa4In3 pentagonal bipyramids that share corners with four equivalent SbNa3In3 pentagonal pyramids, edges with three SbNa4In3 pentagonal bipyramids, and a faceface with one SbNa3In3 pentagonal pyramid. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Na1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the fifth Sb+2.67- site, Sb+2.67- is bonded to three Na1+ and three In3+ atoms to form distorted SbNa3In3 pentagonal pyramids that share corners with five SbNa4In3 pentagonal bipyramids, corners with two equivalent SbNa3In3 pentagonal pyramids, an edgeedge with one SbNa4In3 pentagonal bipyramid, an edgeedge with one SbNa3In3 pentagonal pyramid, and a faceface with one SbNa4In3 pentagonal bipyramid. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to three Na1+, two In3+, and one Sb+2.67- atom.