DOI: 10.17188/1475838
title: Materials Data on KNa7V7MoO20 by Materials Project

description: KNa7V7MoO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.84 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.83 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.89 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.82 Å. There are twenty-eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.92 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.97 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.98 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.94 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.95 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.97 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.91 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight 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 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.92 Å. In the twentieth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twenty-first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. In the twenty-second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. In the twenty-third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the twenty-fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the twenty-fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.99 Å. In the twenty-sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the twenty-seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. In the twenty-eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.97 Å. There are twenty-eight inequivalent V+4.29+ sites. In the first V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the second V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the third V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the fourth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three VO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of V–O bond distances ranging from 1.84–2.12 Å. In the fifth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the sixth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 1.85–2.12 Å. In the seventh V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the eighth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.83–2.14 Å. In the ninth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of V–O bond distances ranging from 1.82–2.12 Å. In the tenth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.84–2.13 Å. In the eleventh V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of V–O bond distances ranging from 1.96–2.22 Å. In the twelfth V+4.29+ site, V+4.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of V–O bond distances ranging from 1.83–2.14 Å. In the thirteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of V–O bond distances ranging from 1.76–1.87 Å. In the fourteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the fifteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. In the sixteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the seventeenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MoO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the eighteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the nineteenth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the twentieth V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of V–O bond distances ranging from 1.76–1.90 Å. In the twenty-first V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of V–O bond distances ranging from 1.77–1.90 Å. In the twenty-second V+4.29+ site, V+4.29+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°.