DOI: 10.17188/1475682
title: Materials Data on La7SmTi2V6O20 by Materials Project

description: SmLa7Ti2V6O20 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 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.89 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 2.28–2.81 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 2.29–2.77 Å. In the fourth 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 2.28–2.80 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.88 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 2.33–2.79 Å. In the third 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 2.35–2.84 Å. In the fourth 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 2.33–2.89 Å. In the 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 2.34–2.76 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 2.34–2.78 Å. In the seventh 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 2.34–2.85 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 2.33–2.83 Å. In the ninth 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 2.33–2.81 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 2.36–2.96 Å. In the eleventh 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 twelfth 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 2.33–2.85 Å. In the thirteenth 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 2.35–2.78 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 2.35–2.88 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 2.33–2.85 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 2.35–2.92 Å. In the seventeenth La3+ site, La3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.67 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 2.43–2.88 Å. In the nineteenth 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 2.34–2.89 Å. In the twentieth 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 2.33–2.75 Å. In the twenty-first 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 2.31–2.76 Å. In the twenty-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 2.35–2.84 Å. In the twenty-third 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 2.41–2.84 Å. In the twenty-fourth 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 2.35–2.87 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 2.35–2.90 Å. In the twenty-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 2.35–2.81 Å. In the twenty-seventh 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 2.33–2.81 Å. In the twenty-eighth 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 2.35–2.99 Å. There are eight 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 VO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the second 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 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 1.96–2.01 Å. In the third 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 23–25°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the fourth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the fifth 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the seventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the eighth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. There are twenty-four 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of V–O bond distances ranging from 1.99–2.11 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of V–O bond distances ranging from 2.08–2.10 Å. In the fifth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the sixth 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 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. In the seventh 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the eighth 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 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. In the ninth 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 2.07–2.14 Å. In the tenth 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 2.07–2.13 Å. In the eleventh 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the twelfth 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 2.09–2.17 Å. In the thirteenth 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of V–O bond distances ranging from 2.08–2.15 Å. In the fourteenth 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 2.12–2.19 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 a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of V–O bond distances ranging from 2.07–2.17 Å. In the sixteenth 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 2.08–2.13 Å. In the seventeenth V2+ site, V2+ is bonded in