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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl3AsO4 by Materials Project

Tl3AsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–2.62 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one As5+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Tl1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsO4 by Materials Project

TlAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.52 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsO4 by Materials Project

TlAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.26–2.81 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl3+ and one As5+ atom.

36 MATERIALS SCIENCE↗