Materials Data on Na6TlSb4 by Materials Project
Na6TlSb4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.16–3.58 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.25–3.43 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.30 Å. There are a spread of Na–Sb bond distances ranging from 3.21–3.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.44 Å. There are a spread of Na–Sb bond distances ranging from 3.26–3.49 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb+1.75- atoms. There are a spread of Na–Sb bond distances ranging from 3.15–3.56 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one Tl1+ and five Sb+1.75- atoms. The Na–Tl bond length is 3.23 Å. There are a spread of Na–Sb bond distances ranging from 3.23–3.79 Å. Tl1+ is bonded in a 7-coordinate geometry to three Na1+, one Tl1+, and four Sb+1.75- atoms. The Tl–Tl bond length is 3.07 Å. There are a spread of Tl–Sb bond distances ranging from 3.11–3.60 Å. There are four inequivalent Sb+1.75- sites. In the first Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. The Sb–Sb bond length is 3.25 Å. In the second Sb+1.75- site, Sb+1.75- is bonded in a 6-coordinate geometry to seven Na1+, one Tl1+, and three Sb+1.75- atoms. There are one shorter (3.00 Å) and one longer (3.20 Å) Sb–Sb bond lengths. In the third Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom. In the fourth Sb+1.75- site, Sb+1.75- is bonded in a 10-coordinate geometry to eight Na1+, one Tl1+, and one Sb+1.75- atom.