Materials Data on Na3SmV2O8 by Materials Project

Abstract

Na3SmV2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine 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 2.23–2.99 Å. In the second 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 2.32–3.01 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 2.37–2.86 Å. In the fourth 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 2.40–2.55 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 2.34–3.01 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 2.29–3.03 Å. In the seventh 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 2.40–2.68 Å. In the eighth 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 2.28–3.10 Å. In the ninth 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 2.34–3.06 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.86 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.45 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.98 Å. There are six inequivalent V5+ sites. In the first 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 second 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 third 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 fourth 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 fifth 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 25–63°. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth 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. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sm3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sm3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, two Sm3+, and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Sm3+, and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Sm3+, and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sm3+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sm3+, and one V5+ atom.