Title: Materials Data on KNa7V6Cr2O20 by Materials Project

Abstract

KNa7V6Cr2O20 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 2.52–2.82 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.50–2.81 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 2.51–2.82 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 2.51–2.81 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 2.34–2.90 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 2.40–2.90 Å. In the third Na1+ site, Na1+ is bondedmore » in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 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 2.32–2.88 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 2.40–2.88 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 2.34–2.91 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 2.30–2.91 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 2.36–2.89 Å. In the ninth 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 2.27–2.92 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 2.35–2.91 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 2.31–2.91 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 2.36–2.88 Å. In the thirteenth 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 2.27–2.91 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 2.36–2.88 Å. In the fifteenth 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 2.40–2.88 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 2.33–2.88 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 2.34–2.89 Å. In the eighteenth 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 2.40–2.92 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 2.33–2.92 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 2.34–2.89 Å. In the twenty-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 2.27–2.95 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 2.36–2.90 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 2.31–2.90 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 2.35–2.90 Å. In the twenty-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 2.27–2.93 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 2.36–2.87 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 2.31–2.87 Å. In the twenty-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 2.35–2.90 Å. There are twenty-four inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ 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 1.84–2.07 Å. In the second V+4.50+ site, V+4.50+ 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 1.79–2.08 Å. In the third V+4.50+ site, V+4.50+ 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 9–12°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three 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 1.85–2.11 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the seventh V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three VO6 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 1.78–2.18 Å. In the eighth V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three 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 1.84–2.09 Å. In the ninth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–40°. There is two shorter (1.78 Å) and two longer (1.87 Å) V–O bond length. In the tenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of V–O bond distances ranging from 1.76–1.89 Å. In the eleventh V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of V–O bond distances ranging from 1.76–1.89 Å. In the twelfth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 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 1.76–1.89 Å. In the thirteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 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 fourteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the fifteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of V–O bond distances ranging from 1.76–1.89 Å. In the sixteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of V–O bond distances ranging from 1.76–1.88 Å. In the seventeenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of V–O bond distances ranging from 1.75–1.89 Å. In the eighteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of V–O bond distances ranging from 1.76–1.89 Å. In the nineteenth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the twentieth V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one CrO6 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 1.76–1.89 Å. In the twenty-first V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO6 octahedra and corners with« less

Authors:

The Materials Project

Publication Date:

Sat Jun 02 00:00:00 EDT 2018

Other Number(s):

mp-1099912

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; KNa7V6Cr2O20; Cr-K-Na-O-V

OSTI Identifier:

1475645

DOI:

https://doi.org/10.17188/1475645