Materials Data on Na3Te(AsO7)2 by Materials Project

Abstract

Na3Te(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the fifth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. In the sixth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four AsO4 tetrahedra, and edges with two NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Na–O bond distances ranging from 2.39–2.46 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There are a spread of Te–O bond distances ranging from 1.92–1.95 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six NaO6 pentagonal pyramids. There is two shorter (1.93 Å) and four longer (1.94 Å) Te–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one 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 bent 120 degrees geometry to one Na and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one As atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one As atom.