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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.08 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. There are six 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 (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to one H1+ and seven O2- atoms to form distorted corner-sharing KHO7 hexagonal bipyramids. The K–H bond length is 2.73 Å. There are a spread of K–O bond distances ranging from 2.64–3.15 Å. Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.27 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.28 Å) H–O bond length. 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 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.60 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one 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 one Zn2+ and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one K2ZnH12(SO7)2 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.86–3.22 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Zn–O bond lengths. There are six 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 0.98 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 O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.67 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+, one H1+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Zn2+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4ZnH6(S2O9)2 by Materials Project

K4ZnH6(S2O9)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.10 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.70–3.19 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.48 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.68 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Zn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnH5(SO5)2 by Materials Project

KZnH5(SO5)2 crystallizes in the triclinic P1 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 2.75–3.19 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.16 Å. There are five 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.04 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. 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 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 0.99 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 distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.68 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one 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 1-coordinate geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two O2- atoms. The O–O bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+, two H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnH12(SO7)2 by Materials Project

K2ZnH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.97 Å. There are a spread of K–O bond distances ranging from 2.64–3.28 Å. Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.16 Å) Zn–O bond lengths. There are six 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one O2- atom. The O–O bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Zn2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗