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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2Te by Materials Project

Tl2Te crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Tl–Te bond distances ranging from 3.41–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.17 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.89 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.31–3.85 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–4.20 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.36 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.80 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–4.09 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.07 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.39 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te(PO7)2 by Materials Project

Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.

36 MATERIALS SCIENCE↗