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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on TlP3 by Materials Project

TlP3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tl1+ is bonded to four P+0.33- atoms to form TlP4 tetrahedra that share corners with six equivalent TlP4 tetrahedra and corners with six equivalent PP4 trigonal pyramids. All Tl–P bond lengths are 2.65 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to four P+0.33- atoms to form PP4 trigonal pyramids that share corners with six equivalent TlP4 tetrahedra and corners with six equivalent PP4 trigonal pyramids. There are one shorter (2.19 Å) and three longer (2.50 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded to one Tl1+ and three equivalent P+0.33- atoms to form distorted PTlP3 trigonal pyramids that share corners with six equivalent PTl3P tetrahedra and corners with six equivalent PTlP3 trigonal pyramids. In the third P+0.33- site, P+0.33- is bonded to three equivalent Tl1+ and one P+0.33- atom to form PTl3P tetrahedra that share corners with six equivalent PTl3P tetrahedra and corners with six equivalent PTlP3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP3(NO6)2 by Materials Project

TlP2(NO4)2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four phosphoric acid molecules and one TlP2(NO4)2 framework. In the TlP2(NO4)2 framework, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.47 Å) and two longer (1.82 Å) P–O bond length. N4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Tl1+, one P5+, and one N4+ atom.

36 MATERIALS SCIENCE↗