Materials Data on Na3InP2 by Materials Project

Abstract

Na3InP2 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 P3- atoms to form NaP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.24 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.09–3.41 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with six InP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.97–3.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent InP4 tetrahedra, corners with six NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two NaP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.63–2.71 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.