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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KH8O4F by Materials Project

(K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH4O4F by Materials Project

KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to one H and five O atoms. The K–H bond length is 2.62 Å. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.55 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 single-bond geometry to one K and one O atom. The H–O bond length is 1.02 Å. In the fourth H site, H is bonded in a linear geometry to one O and one F atom. The H–O bond length is 1.13 Å. The H–F bond length is 1.23 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one O atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 1-coordinate geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH4O2F by Materials Project

KH4O2F crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one KH4O2F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing KO4F2 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.74–2.82 Å. Both K–F bond lengths are 2.76 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. F1- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH4O4F by Materials Project

KH4O4F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.84–3.02 Å. There are one shorter (2.76 Å) and one longer (2.82 Å) K–F bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.56 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the second O site, O is bonded in a single-bond geometry to one K and one H atom. In the third O site, O is bonded in a single-bond geometry to one K and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. F is bonded in a 5-coordinate geometry to two equivalent K and three H atoms.

36 MATERIALS SCIENCE↗