Title: Materials Data on La7SmTiV7O20 by Materials Project

Abstract

SmLa7TiV7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.91 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.97 Å. In the third 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 2.28–2.60 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–3.03 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.01 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. In the third La3+ site, La3+ is bondedmore » in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.74 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.12 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the ninth La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the tenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the twelfth La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.06 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.10 Å. In the fourteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.61 Å. In the fifteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the sixteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. In the seventeenth La3+ site, La3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the eighteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. In the nineteenth La3+ site, La3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.97 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.05 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.04 Å. In the twenty-second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.09 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the twenty-fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.77 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.65 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. In the twenty-eighth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. There are four inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three VO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three TiO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. There are twenty-eight inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of V–O bond distances ranging from 2.06–2.18 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of V–O bond distances ranging from 2.08–2.16 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of V–O bond distances ranging from 2.07–2.18 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three VO6 octahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–31°. There are a spread of V–O bond distances ranging from 2.07–2.21 Å. In the fifth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the sixth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three TiO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–29°. There are a spread of V–O bond distances ranging from 2.07–2.15 Å. In the seventh V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the eighth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of V–O bond distances ranging from 2.08–2.15 Å. In the ninth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of V–O bond distances ranging from 1.97–2.17 Å. In the tenth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three TiO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of V–O bond distances ranging from 2.07–2.16 Å. In the eleventh V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the twelfth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of V–O bond distances ranging from 1.99–2.17 Å. In the thirteenth V2+ site, V2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.05–2.15 Å. In the fourteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two VO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of V–O bond distances ranging from 2.05–2.18 Å. In the fifteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the sixteenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share corners with two VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the seventeenth V2+ site, V2+ is bonded to four O2- atoms to form VO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one VO6 octahedra, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of V–O bond distances ranging from 2.09–2.25 Å. In the eighteenth V2« less

Authors:

The Materials Project

Publication Date:

Wed Mar 28 00:00:00 EDT 2018

Other Number(s):

mp-1076664

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; La7SmTiV7O20; La-O-Sm-Ti-V

OSTI Identifier:

1475608

DOI:

https://doi.org/10.17188/1475608