DOI: 10.17188/1725071
title: Materials Data on Rb3Na3Sc2(MoO4)6 by Materials Project

description: Rb3Na3Sc2(MoO4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.51 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.74 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.38 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.20 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Na1+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Sc3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Sc3+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Na1+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Sc3+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sc3+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Na1+, and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Na1+, and one Mo6+ atom.