DOI: 10.17188/1667198
title: Materials Data on Na3V2PO9 by Materials Project

description: Na3V2PO9 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.38–2.82 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 2.39–2.83 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 2.39–2.82 Å. In the fourth 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 2.38–2.75 Å. In the fifth 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 2.38–2.80 Å. In the sixth 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 2.39–2.75 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two PO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one PO4 tetrahedra, corners with five VO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.41 Å. In the twelfth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one PO4 tetrahedra, corners with five VO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.87 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of V–O bond distances ranging from 1.66–1.87 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–63°. There are a spread of V–O bond distances ranging from 1.66–1.87 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one V5+, and one P5+ atom.