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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2MgH12(SO7)2 by Materials Project

K2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. 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 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 third 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. 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 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 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. 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 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MgH8(SO6)2 by Materials Project

K2MgH8(SO6)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 1-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.81–3.29 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 (1.69 Å) H–O bond length. In the fifth 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 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 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mg2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgH5(SO5)2 by Materials Project

KMgH5SO9SO crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one sulfur monoxide molecule and one KMgH5SO9 ribbon oriented in the (1, 0, 0) direction. In the KMgH5SO9 ribbon, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. Mg2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.16 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 1.00 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 linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mg2H16S4O23 by Materials Project

K4Mg2H16S4O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.70 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.84–3.08 Å. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The K–H bond length is 2.63 Å. There are a spread of K–O bond distances ranging from 2.66–2.84 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.72 Å) and one longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.61–3.14 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.26 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. 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 K1+ and 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 1.00 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 K1+ and one O2- atom. The H–O bond length is 1.00 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. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S+5.50+ sites. In the first S+5.50+ site, S+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.58 Å. In the second S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 trigonal bipyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S+5.50+ site, S+5.50+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S+5.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+5.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one S+5.50+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S+5.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one Mg2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S+5.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S+5.50+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S+5.50+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one S+5.50+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+5.50+ atom. In the twenty-third 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 K2MgH8(SO6)2 by Materials Project

K2MgH8(SO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.88 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–3.17 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Mg–O bond lengths. 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 1.00 Å. In the second 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Mg2+, and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Mg2+, and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mg2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗