Materials Data on K4Mo3H4O17 by Materials Project

Abstract

K4Mo3H4O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to two H and seven O atoms. There are one shorter (2.87 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.68–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Mo atom. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two H atoms.