DOI: 10.17188/1197067
title: Materials Data on Na3InAs2 by Materials Project

description: Na3InAs2 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 As3- atoms to form NaAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, edges with two InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.91–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.30 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.17–3.51 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, corners with six InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.90–2.98 Å. In the fifth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.47 Å. In the sixth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with three NaAs4 tetrahedra, edges with three InAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.97–3.36 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent InAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.71–2.77 Å. In the second In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with four InAs4 tetrahedra, corners with three NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.