Materials Data on K2AlMo3(P2O7)4 by Materials Project

Abstract

K2Mo3Al(P2O7)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent P5+ and four O2- atoms. Both K–P bond lengths are 2.33 Å. There are two shorter (2.46 Å) and two longer (2.75 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent P5+ and four O2- atoms. Both K–P bond lengths are 2.38 Å. There are two shorter (2.47 Å) and two longer (2.65 Å) K–O bond lengths. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.33 Å) and one longer (1.43 Å) Mo–O bond length. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.65 Å. Al3+ is bonded in a linear geometry to four O2- atoms. There are two shorter (1.55 Å) and two longer (2.61 Å) Al–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to one K1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.75 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to one K1+ and three O2- atoms. There are a spread of P–O bond distances ranging from 1.40–1.81 Å. In the third P5+ site, P5+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. In the fourth P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.36–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one O2- atom. The O–O bond length is 2.46 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Al3+, and two O2- atoms. The O–O bond length is 2.02 Å. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mo+3.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Al3+, one P5+, and one O2- atom.