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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Mo4H6O16F by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoHO3F4 by Materials Project

K2MoHO3F4 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 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent H, two O, and four F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) K–H bond lengths. There are one shorter (2.74 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.84 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.72 Å) and two longer (1.97 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.00–2.09 Å. H is bonded in a distorted water-like geometry to two equivalent K atoms. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.45 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 distorted single-bond geometry to one K and one Mo atom. 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 edge and corner-sharing FK3Mo tetrahedra. In the second F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. 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 K2MoH(OF2)2 by Materials Project

K2MoH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. There are one shorter (2.96 Å) and one longer (3.22 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.83–3.37 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent H1+, two O2-, and four F1- atoms. Both K–H bond lengths are 3.02 Å. There are one shorter (2.70 Å) and one longer (2.81 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.62–2.78 Å. Mo5+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.97–2.11 Å. H1+ is bonded in a water-like geometry to two equivalent K1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five K1+ and one Mo5+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Mo5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoHOF5 by Materials Project

(K4Mo2H(OF5)2)2H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K4Mo2H(OF5)2 framework. In the K4Mo2H(OF5)2 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+, one O2-, and five F1- atoms. The K–H bond length is 3.03 Å. The K–O bond length is 2.75 Å. There are a spread of K–F bond distances ranging from 2.60–2.79 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.27 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.89–3.04 Å. Mo4+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Mo–O bond length is 1.73 Å. There are a spread of Mo–F bond distances ranging from 2.00–2.07 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent K1+ atoms. O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Mo4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗