DOI: 10.17188/1475641
title: Materials Data on La7SmTi3V5O20 by Materials Project

description: SmLa7Ti3V5O20 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 4-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.84 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 2.32–2.87 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 2.35–2.83 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 2.30–2.76 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 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 2.34–2.83 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.02 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 2.40–2.77 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 2.46–2.93 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 2.34–2.91 Å. In the eighth La3+ site, La3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.99 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 2.40–2.82 Å. In the tenth La3+ site, La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.06 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 2.32–2.89 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 2.37–2.91 Å. In the thirteenth 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 2.40–3.01 Å. In the fourteenth 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 2.43–3.05 Å. In the fifteenth 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 2.32–3.08 Å. In the sixteenth 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 2.43–3.04 Å. In the seventeenth 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 2.42–2.91 Å. In the eighteenth 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 2.45–3.03 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 2.40–2.93 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 2.42–2.84 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 2.42–2.76 Å. In the twenty-second 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 2.43–2.97 Å. In the twenty-third 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 2.41–3.03 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 2.41–2.88 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the twenty-sixth 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 2.43–3.03 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 2.31–2.91 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 2.40–2.91 Å. There are twelve 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 and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 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 and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 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 and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the sixth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. 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 seventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one VO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the eighth Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the ninth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. In the tenth Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the eleventh 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 1.95–2.05 Å. In the twelfth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are twenty inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two TiO6 octahedra, corners with two VO6 octahedra, and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four TiO6 octahedra and corners with two VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of V–O bond distances ranging from 2.09–2.12 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are four shorter (2.08 Å) and two longer (2.10 Å) V–O bond lengths. In the fifth 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 2.06–2.17 Å. In the sixth V2+ site, V2+ is bonded to four O2- atoms to form corner-sharing VO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of V–O bond distances ranging from 2.06–2.13 Å. In the seventh 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 2.11–2.16 Å. In the eighth 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 2.11–2.20 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 2.06–2.15 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 2.11–2.19 Å. In the eleventh 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 2.10–2.18 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 2.10–2.14 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 and a cornercorner with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of V–O bond distances ranging from 2.06–2.14 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 2.07–2.16 Å. In the fifteenth 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 2.10–2.21 Å. In the sixteenth V2+ site, V2+ is bonded in a rectangular see-saw-