Materials Data on Sr5La6Nb4O24 by Materials Project

Abstract

Sr5La6Nb4O24 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Sr–O bond lengths are 2.54 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.93 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.82 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.98 Å) and four longer (2.06 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing OLa3Nb tetrahedra. In the tenth O2- site, O2- is bonded to one Sr2+, two La3+, and one Nb5+ atom to form distorted corner-sharing OSrLa2Nb tetrahedra. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two La3+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, three La3+, and one Nb5+ atom.