DOI: 10.17188/1318507
title: Materials Data on Ca5Nb4(CoO9)2 by Materials Project

description: Ca5Nb4(CoO9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first 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 2.39–2.79 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 2.36–2.84 Å. In the third 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 2.35–2.84 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 2.34–2.66 Å. In the fifth 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 2.36–2.70 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Co–O bond distances ranging from 1.85–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Nb5+, and one Co3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co3+ atom to form distorted corner-sharing OCa2NbCo trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co3+ atom. In the sixth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co3+ atom to form distorted OCa2NbCo tetrahedra that share a cornercorner with one OCa2Nb2 tetrahedra and corners with two equivalent OCa2NbCo trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Nb5+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co3+ atom to form distorted corner-sharing OCa2NbCo tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Nb5+ atoms.