Materials Data on Ba6NaCu3Te14 by Materials Project

Abstract

NaBa6Cu3Te14 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te+1.14- atoms to form NaTe6 octahedra that share edges with six equivalent CuTe4 tetrahedra and faces with two equivalent NaTe6 octahedra. All Na–Te bond lengths are 3.36 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Te+1.14- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.70 Å. Cu1+ is bonded to four Te+1.14- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with two equivalent NaTe6 octahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, two equivalent Cu1+, and two equivalent Te+1.14- atoms. Both Te–Te bond lengths are 3.28 Å. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing TeBa6 pentagonal pyramids. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu1+, and two Te+1.14- atoms. The Te–Te bond length is 2.96 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Te+1.14- atoms.