Title: Materials Data on Na5(InTe3)2 by Materials Project

Abstract

Na5(InTe3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.56 Å. In the second Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with four InTe4 tetrahedra, edges with three NaTe6 octahedra, edges with two InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Na–Te bond distances ranging from 3.20–3.50 Å. In the third Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 18–81°.more » There are a spread of Na–Te bond distances ranging from 3.26–3.53 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form NaTe6 octahedra that share corners with eleven NaTe6 octahedra, corners with five InTe4 tetrahedra, edges with three NaTe6 octahedra, an edgeedge with one InTe4 tetrahedra, and faces with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–81°. There are a spread of Na–Te bond distances ranging from 3.28–3.45 Å. In the fifth Na1+ site, Na1+ is bonded to six Te+1.83- atoms to form distorted NaTe6 octahedra that share corners with twelve NaTe6 octahedra, edges with two equivalent NaTe6 octahedra, edges with four InTe4 tetrahedra, and faces with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 31–81°. There are a spread of Na–Te bond distances ranging from 3.17–3.39 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–95°. There are a spread of In–Te bond distances ranging from 2.77–2.88 Å. In the second In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. In the third In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with ten NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with four NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 41–97°. There are a spread of In–Te bond distances ranging from 2.76–2.88 Å. In the fourth In3+ site, In3+ is bonded to four Te+1.83- atoms to form InTe4 tetrahedra that share corners with eight NaTe6 octahedra, corners with two equivalent InTe4 tetrahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of In–Te bond distances ranging from 2.78–2.88 Å. There are ten inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 6-coordinate geometry to four Na1+ and two In3+ atoms. In the third Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the fourth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the fifth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the sixth Te+1.83- site, Te+1.83- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the seventh Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom. In the eighth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the ninth Te+1.83- site, Te+1.83- is bonded to six Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing TeNa6In pentagonal bipyramids. In the tenth Te+1.83- site, Te+1.83- is bonded in a 5-coordinate geometry to four Na1+ and one In3+ atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-505045

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na5(InTe3)2; In-Na-Te

OSTI Identifier:

1262215

DOI:

https://doi.org/10.17188/1262215