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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(CO2)2 by Materials Project

KH3(CO2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.14 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3 by Materials Project

KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to twelve H+0.33- atoms. There are eight shorter (2.61 Å) and four longer (2.93 Å) K–H bond lengths. There are two inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded to four equivalent K1+ atoms to form a mixture of corner and edge-sharing HK4 tetrahedra. In the second H+0.33- site, H+0.33- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO4)2 by Materials Project

KH3(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.18 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.62–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgH3 by Materials Project

KMgH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one magnesium molecule and one KH3 framework. In the KH3 framework, K1+ is bonded to six equivalent H1- atoms to form corner-sharing KH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.22 Å. H1- is bonded in a linear geometry to two equivalent K1+ atoms.

36 MATERIALS SCIENCE↗