Materials Data on Na2SbAs by Materials Project

Abstract

Na2SbAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Sb1- and three equivalent As1- atoms. There are a spread of Na–Sb bond distances ranging from 3.19–3.23 Å. There are a spread of Na–As bond distances ranging from 3.23–3.31 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent Sb1- and three equivalent As1- atoms. There are one shorter (3.25 Å) and two longer (3.26 Å) Na–Sb bond lengths. There are a spread of Na–As bond distances ranging from 3.17–3.31 Å. Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.68 Å) and one longer (2.71 Å) Sb–As bond lengths. As1- is bonded to six Na1+ and two equivalent Sb1- atoms to form a mixture of distorted edge and corner-sharing AsNa6Sb2 hexagonal bipyramids.