Materials Data on KNa7V7CrO20 by Materials Project

doi:10.17188/1475636

Title: Materials Data on KNa7V7CrO20 by Materials Project

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Abstract

KNa7V7CrO20 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 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.51–2.81 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 2.51–2.81 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 2.51–2.80 Å. In the fourth 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 2.51–2.82 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 2.34–2.90 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 2.40–2.93 Å. In the third Na1+ site, Na1+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Oct 10 00:00:00 EDT 2018

Other Number(s):: mp-1076821

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; KNa7V7CrO20; Cr-K-Na-O-V

OSTI Identifier:: 1475636

DOI:: https://doi.org/10.17188/1475636

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                    The Materials Project. Materials Data on KNa7V7CrO20 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1475636.

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                    The Materials Project. Materials Data on KNa7V7CrO20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1475636

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                    The Materials Project. 2018.  
"Materials Data on KNa7V7CrO20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1475636.  https://www.osti.gov/servlets/purl/1475636. Pub date:Wed Oct 10 00:00:00 EDT 2018

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@article{osti_1475636,

  title        = {Materials Data on KNa7V7CrO20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNa7V7CrO20 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 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.51–2.81 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 2.51–2.81 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 2.51–2.80 Å. In the fourth 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 2.51–2.82 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 2.34–2.90 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 2.40–2.93 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 2.35–2.90 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 2.35–2.90 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 2.40–2.89 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 2.35–2.90 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 2.35–2.93 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 2.28–2.95 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 2.35–2.92 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 2.30–2.91 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 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.95 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 2.35–2.88 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 2.38–2.88 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 2.34–2.90 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 2.35–2.90 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 2.40–2.87 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 2.34–2.90 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 2.35–2.90 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 2.28–2.95 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 2.36–2.88 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 2.30–2.91 Å. In the twenty-fourth 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 2.36–2.92 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 2.28–2.95 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 2.35–2.88 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 2.30–2.91 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 2.35–2.88 Å. There are twenty-eight inequivalent V+4.14+ sites. In the first V+4.14+ site, V+4.14+ 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 1.84–2.09 Å. In the second V+4.14+ site, V+4.14+ 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 1.83–2.11 Å. In the third V+4.14+ site, V+4.14+ 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 1.84–2.10 Å. In the fourth V+4.14+ site, V+4.14+ 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 7–10°. There are a spread of V–O bond distances ranging from 1.79–2.09 Å. In the fifth V+4.14+ site, V+4.14+ 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 1.83–2.10 Å. In the sixth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 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 1.85–2.08 Å. In the seventh V+4.14+ site, V+4.14+ 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 1.84–2.09 Å. In the eighth V+4.14+ site, V+4.14+ 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 1.83–2.11 Å. In the ninth V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of V–O bond distances ranging from 1.84–2.07 Å. In the tenth V+4.14+ site, V+4.14+ 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 1.84–2.09 Å. In the eleventh V+4.14+ site, V+4.14+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three CrO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of V–O bond distances ranging from 1.86–2.22 Å. In the twelfth V+4.14+ site, V+4.14+ 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 1.83–2.10 Å. In the thirteenth V+4.14+ site, V+4.14+ 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 28–39°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the fourteenth V+4.14+ site, V+4.14+ 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 1.77–1.89 Å. In the fifteenth V+4.14+ site, V+4.14+ 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 28–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the sixteenth V+4.14+ site, V+4.14+ 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 seventeenth V+4.14+ site, V+4.14+ 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 are a spread of V–O bond distances ranging from 1.77–1.87 Å. In the eighteenth V+4.14+ site, V+4.14+ 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 octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the nineteenth V+4.14+ site, V+4.14+ 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 29–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the twentieth V+4.14+ site, V+4.14+ 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 1.77–1.88 Å. In the twenty-first V+4.14+ site, V+4.14+ 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 30–37°. There are a spread of V–O bond distances ranging from 1.77–1.89 Å. In the twenty-second V+4.14+ site, V+4.14+ 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°. T},

  doi          = {10.17188/1475636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Oct 10 00:00:00 EDT 2018},

  month        = {Wed Oct 10 00:00:00 EDT 2018}

}

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