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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3TlO2 by Materials Project

Na3TlO2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.39 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form ONa5Tl octahedra that share corners with eight ONa5Tl octahedra and edges with two equivalent ONa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form a mixture of corner and edge-sharing ONa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO2 by Materials Project

NaTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.50 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Tl–O bond lengths are 2.34 Å. O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO2 by Materials Project

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent TlO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.45 Å) and two longer (2.57 Å) Na–O bond lengths. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.17 Å) and four longer (2.45 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.45 Å) and one longer (2.57 Å) O–Na bond lengths. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.17 Å) and two longer (2.45 Å) O–Tl bond lengths. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO by Materials Project

NaTl3O2Na3TlO2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Na3TlO2 sheet oriented in the (0, 0, 1) direction and one NaTl3O2 sheet oriented in the (0, 0, 1) direction. In the Na3TlO2 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.29 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Na–O bond lengths. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.39 Å) and two longer (2.56 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Tl1+ atom to form edge-sharing ONa5Tl octahedra. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Tl1+ atoms to form distorted edge-sharing ONa4Tl2 octahedra. In the NaTl3O2 sheet, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Na–O bond lengths are 2.28 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.59 Å) and two longer (2.65 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.42 Å) and two longer (2.55 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Tl1+ atoms to form edge-sharing ONaTl5 octahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and four Tl1+ atoms to form edge-sharing ONa2Tl4 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO2 by Materials Project

NaTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Na–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.44 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Tl3+ atoms to form ONa4Tl2 octahedra that share corners with six equivalent ONa4Tl2 octahedra and edges with twelve ONa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTlO by Materials Project

NaTlO is Marcasite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to one Tl1+ and three equivalent O2- atoms. The Na–Tl bond length is 3.23 Å. All Na–O bond lengths are 2.33 Å. Tl1+ is bonded in a 4-coordinate geometry to one Na1+ and three equivalent O2- atoms. All Tl–O bond lengths are 2.51 Å. O2- is bonded to three equivalent Na1+ and three equivalent Tl1+ atoms to form edge-sharing ONa3Tl3 octahedra.

36 MATERIALS SCIENCE↗