DOI: 10.17188/1286067
title: Materials Data on Sm3MoO7 by Materials Project

description: Sm3MoO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fourth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, a cornercorner with one SmO7 pentagonal bipyramid, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sm–O bond distances ranging from 2.32–2.57 Å. In the fifth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the sixth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the seventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the eighth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, edges with two MoO6 octahedra, and edges with two equivalent SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the ninth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the tenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.95 Å. In the eleventh Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twelfth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the thirteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the fourteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the fifteenth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.57 Å. In the sixteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.58 Å. In the seventeenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the eighteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the nineteenth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.58 Å. In the twentieth Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-first Sm+2.67+ site, Sm+2.67+ is bonded to seven O2- atoms to form SmO7 pentagonal bipyramids that share corners with two MoO6 octahedra, corners with two equivalent SmO7 pentagonal bipyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Sm–O bond distances ranging from 2.28–2.58 Å. In the twenty-second Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.92 Å. In the twenty-third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.94 Å. In the twenty-fourth Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.88 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with three SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. In the seventh Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with three SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.88–2.13 Å. In the eighth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two SmO7 pentagonal bipyramids, and edges with two SmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Mo–O bond distances ranging from 1.89–2.13 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the second O2- site, O2- is bonded to four Sm+2.67+ atoms to form OSm4 tetrahedra that share corners with eight OSm3Mo tetrahedra, corners with two OSm3Mo trigonal pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm3Mo trigonal pyramid. In the third O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fourth O2- site, O2- is bonded to four Sm+2.67+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm+2.67+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the tenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo trigonal pyramids that share corners with four OSm4 tetrahedra and edges with four OSm3Mo tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form distorted OSm3Mo tetrahedra that share corners with four OSm4 tetrahedra, edges with two OSm4 tetrahedra, and edges with two OSm3Mo trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm+2.67+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded to three Sm+2.67+ and one Mo6+ atom to form a mixture of distorted edge