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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlNO3 by Materials Project

TlNO3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two TlNO3 ribbons oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two O2- atoms. The O–O bond length is 2.11 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNO3 by Materials Project

TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.55 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNO3 by Materials Project

TlNO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.30 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one N5+ atom.

36 MATERIALS SCIENCE↗