Materials Data on K3Mo4O16F by Materials Project

Abstract

K3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. The K–F bond length is 2.60 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.18 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. The Mo–F bond length is 1.98 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three K and one Mo 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 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. F is bonded in a bent 150 degrees geometry to one K and one Mo atom.