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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TlPCO7 by Materials Project

Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.68 Å. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.36 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one P5+ atom to form distorted corner-sharing ONa2TlP tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlPCO7 by Materials Project

Na3TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.94 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Tl3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Tl3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlPCO7 by Materials Project

Na3TlCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.43–2.89 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Tl3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one P5+ atom.

36 MATERIALS SCIENCE↗