Materials Data on Ca5Nb5O17 by Materials Project

Abstract

Ca5Nb5O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.89 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 distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.30 Å. In the third 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 20–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.23 Å. In the fourth 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 20–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.25 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 24–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.06 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 24–31°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.80+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded to three Ca2+ and one Nb+4.80+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the sixth O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form a mixture of distorted edge and corner-sharing OCa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Nb+4.80+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb+4.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Nb+4.80+ atoms. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Nb+4.80+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Ca2+ and one Nb+4.80+ atom to form distorted corner-sharing OCa3Nb tetrahedra.