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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Mo4O16F by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo(OF)4 by Materials Project

K2Mo(OF)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. There are a spread of K–F bond distances ranging from 2.71–2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.13 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.71 Å) and two longer (2.01 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.99–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two K, one Mo, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the second F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoO2F5 by Materials Project

K2MoO2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.94 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.66–3.04 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.91–3.07 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗