DOE OSTI2020
Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.65 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.18 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.60 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.69 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.66 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.68 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.19 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.59 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.95–2.16 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc4 tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the sixth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, edges with two OSc3Nb tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc4 tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.