DOI: 10.17188/1288196
title: Materials Data on K3Mo4H6O16F by Materials Project

description: K3Mo4H6O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+, nine O2-, and one F1- atom. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. The K–F bond length is 2.60 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.47 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. The Mo–F bond length is 1.96 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.