DOI: 10.17188/1676604
title: Materials Data on Na3EuTi2Nb2O12 by Materials Project

description: Na3EuTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.73 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.58 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.58 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Eu3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Eu3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Eu3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Eu3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom.