DOI: 10.17188/1286217
title: Materials Data on Na3NdV2O8 by Materials Project

description: Na3NdV2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.10 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.66 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 2.37–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.00 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.07 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.00 Å. In the ninth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.08 Å. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the eleventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.56 Å. In the thirteenth 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 2.29–2.64 Å. In the fourteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.67 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.07 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.03 Å. In the seventeenth 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 2.37–2.92 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.04 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.46 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.84 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.95 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.48 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.87 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the eighth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–65°. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the eleventh V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.74 Å) V–O bond length. In the twelfth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nd3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Nd3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Nd3+, and one V5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one V5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Nd3+, and one V5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Nd3+, and one V5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one V5+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nd3+, and one V5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Nd3+, and one V5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Nd3+, and one V5+ atom. In the forty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one V5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nd3+, an