DOE OSTI2020
Sr3Nd2Nb10O30 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.22 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.55–2.80 Å. There are six inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. In the fourth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the fifth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the sixth Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb+4.80+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.80+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two equivalent Nb+4.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Nb+4.80+ atoms.