Materials Data on K9Mg3Nb5(PO5)8 by Materials Project

Abstract

K9Mg3Nb5(PO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.15 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.22 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.44–3.22 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.48–3.12 Å. In the seventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.38 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.11 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.52–2.83 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.01 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.38 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–2.26 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.81–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.78–2.55 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.54 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.73 Å. In the third P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.52 Å. In the fifth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.71 Å. In the seventh P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Mg2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mg2+, and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Mg2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Mg2+, and one O2- atom. The O–O bond length is 1.52 Å. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, one Mg2+, one Nb5+, and one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mg2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Mg2+, and one Nb5+ atom.