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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnH8SN2O4F3 by Materials Project

MnSO4F3(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two MnSO4F3 ribbons oriented in the (1, 0, 0) direction. In each MnSO4F3 ribbon, there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.02 Å. There are two shorter (1.84 Å) and two longer (2.20 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.84 Å) and two longer (2.00 Å) Mn–F bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnH8(SO6)2 by Materials Project

LiMnH8(SO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. There are four 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnH8(SO6)2 by Materials Project

LiMnH8(SO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.70 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.68 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) Li–O bond lengths. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. There are thirty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.56 Å) H–O bond length. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the tenth 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 eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 (1.55 Å) H–O bond length. In the twenty-second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-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 (1.71 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the twenty-sixth 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 twenty-seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the twenty-eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the twenty-ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the thirtieth 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 thirty-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 (1.69 Å) H–O bond length. In the thirty-second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. There are eight 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and two H1+ atoms. In the thirty-fifth O2- site, O2- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnH4(SO5)2 by Materials Project

LiMnH4(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.45 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth 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 (1.65 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 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of S–O bond distances ranging from 1.47–1.55 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn3+, and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn3S4(O4F)4 by Materials Project

Na5Mn3S4(O4F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent F1- atoms to form distorted NaO4F2 octahedra that share corners with two equivalent MnO5F octahedra, corners with four SO4 tetrahedra, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. There are a spread of Na–F bond distances ranging from 2.35–2.48 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–3.06 Å. The Na–F bond length is 2.39 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share a cornercorner with one NaO4F2 octahedra, a cornercorner with one MnO2F4 octahedra, and corners with five SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Mn–O bond distances ranging from 2.17–2.28 Å. The Mn–F bond length is 2.16 Å. In the second Mn5+ site, Mn5+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO5F octahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. Both Mn–O bond lengths are 1.97 Å. There are two shorter (1.88 Å) and two longer (2.17 Å) Mn–F bond lengths. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with three equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with three MnO5F octahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn5+, and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn5+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn5+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Mn5+, and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn5+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Mn5+ atom. In the second F1- site, F1- is bonded to two Na1+ and two Mn5+ atoms to form distorted corner-sharing FNa2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MnBSO7 by Materials Project

Na3MnBSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–3.02 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Na1+, one Mn2+, and one B3+ atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the third O2- site, O2- is bonded to three Na1+, one Mn2+, and one B3+ atom to form a mixture of distorted face and edge-sharing ONa3MnB trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3MnS2(O4F)2 by Materials Project

Na3MnS2(O4F)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.40–2.85 Å. The Na–F bond length is 2.42 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent MnO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. Both Na–O bond lengths are 2.38 Å. There are two shorter (2.41 Å) and two longer (2.53 Å) Na–F bond lengths. Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (1.97 Å) and two longer (2.21 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one S6+ atom. F1- is bonded to three Na1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FNa3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MnH8(SO6)2 by Materials Project

K2MnH8(SO6)2 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 10-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 2.79–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.96 Å. There are a spread of K–O bond distances ranging from 2.79–3.20 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.22 Å. There are sixteen 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 0.98 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 0.99 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 distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the eighth 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 (1.67 Å) H–O bond length. In the ninth 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 tenth 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 eleventh 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 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 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 1.00 Å. In the fifteenth 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 sixteenth 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 four 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 MnO6 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 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. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. 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 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 two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Mn2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mn2S4O19 by Materials Project

K4Mn2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.22 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.40 Å. In the fourth 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 2.59–2.94 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.33 Å. There are four 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn5+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one S6+, and one O2- atom. The O–O bond length is 2.34 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Mn5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn5+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12MnCu2H16(SO4)8 by Materials Project

Na12MnH16(SO4)8(Cu)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four copper molecules and one Na12MnH16(SO4)8 framework. In the Na12MnH16(SO4)8 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.47 Å. There are a spread of Na–O bond distances ranging from 2.38–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.03 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.20–2.23 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 0.98 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 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent S3+ sites. In the first S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 Å) S–O bond length. In the second S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.53 Å. In the third S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.54 Å. In the fourth S3+ site, S3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.55 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S3+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S3+ atom. In the seventh O2- site, O2- is bonded to three Na1+ and one S3+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S3+ atom. In the tenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two equivalent ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn7+, and one S3+ atom. In the thirteenth O2- site, O2- is bonded to two Na1+, one Mn7+, and one S3+ atom to form distorted ONa2MnS trigonal pyramids that share corners with two ONa3S tetrahedra, corners with two ONa2MnS trigonal pyramids, and an edgeedge with one ONa2MnS trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S3+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mn2H16S4O23 by Materials Project

K4Mn2H16S4O23 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 8-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.77 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.70–3.21 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.81 Å) and one longer (3.03 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–3.04 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 (2.88 Å) and one longer (2.91 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.43 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.03–2.42 Å. There are sixteen 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 (1.65 Å) H–O bond length. In the second 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 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 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 K1+ and 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 0.99 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 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 K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth 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 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth 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 four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.56 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mn5+, and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two K1+, one Mn5+, and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn5+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn5+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Mn5+ and two H1+ atoms.

36 MATERIALS SCIENCE↗