DOI: 10.17188/1202694
title: Materials Data on Na5InTe4 by Materials Project

description: Na5InTe4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 tetrahedra that share corners with three NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and edges with two NaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Na–Te bond distances ranging from 3.09–3.39 Å. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with eight NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent NaTe4 tetrahedra, edges with two equivalent InTe4 tetrahedra, and edges with two equivalent NaTe4 trigonal pyramids. There are a spread of Na–Te bond distances ranging from 3.31–3.49 Å. In the third Na1+ site, Na1+ is bonded to four Te2- atoms to form NaTe4 tetrahedra that share corners with four NaTe6 octahedra, corners with two equivalent NaTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, an edgeedge with one NaTe6 octahedra, an edgeedge with one NaTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–Te bond distances ranging from 3.07–3.21 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.14–3.51 Å. In the fifth Na1+ site, Na1+ is bonded to four Te2- atoms to form distorted NaTe4 trigonal pyramids that share corners with three NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Na–Te bond distances ranging from 3.11–3.30 Å. In the sixth Na1+ site, Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with two equivalent InTe4 tetrahedra, corners with six NaTe4 tetrahedra, corners with four equivalent NaTe4 trigonal pyramids, edges with two equivalent NaTe6 octahedra, edges with two equivalent InTe4 tetrahedra, and edges with four NaTe4 tetrahedra. There are a spread of Na–Te bond distances ranging from 3.33–3.60 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four NaTe4 tetrahedra, corners with two equivalent NaTe4 trigonal pyramids, edges with two NaTe6 octahedra, edges with two NaTe4 tetrahedra, and an edgeedge with one NaTe4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of In–Te bond distances ranging from 2.80–2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.