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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2TePO11 by Materials Project

Na2PTeO11 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two Na2PTeO11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share edges with three equivalent TeO6 octahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with three equivalent PO4 tetrahedra, and a faceface with one NaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one Te atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one Te atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Te(PO5)6 by Materials Project

Na6Te(PO5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.50–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.28–2.59 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Te–O bond lengths are 1.92 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in an L-shaped geometry to two Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Te(PO7)2 by Materials Project

Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.

36 MATERIALS SCIENCE↗