DOE OSTI2020
Lu2ScV3O9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.75 Å. In the third Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.72 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. In the second Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.73 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.72 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the third O2- site, O2- is bonded to two Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, two Sc3+, and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms.