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DOE OSTI2020

Materials Data on K2H17Ru2(SO6)4 by Materials Project

K2Ru2H13(SO6)4(H2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one K2Ru2H13(SO6)4 framework. In the K2Ru2H13(SO6)4 framework, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. Ru+2.50+ is bonded to one H1+ and five O2- atoms to form distorted RuHO5 octahedra that share a cornercorner with one SO4 tetrahedra and an edgeedge with one RuHO5 octahedra. The Ru–H bond length is 1.56 Å. There are a spread of Ru–O bond distances ranging from 1.86–2.52 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru+2.50+ atom. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.54 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 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.48 Å) and one longer (1.55 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 RuHO5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+2.50+ and one O2- atom. The O–O bond length is 1.35 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom. The O–O bond length is 1.35 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+2.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ru+2.50+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+2.50+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuH8(SO6)2 by Materials Project

PuH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two PuH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.32–2.41 Å. There are four 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 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Pu4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pu4+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Pu4+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C13(SO6)2 by Materials Project

Os4C13(SO6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os4C13(SO6)2 clusters. there are four inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 5-coordinate geometry to four C+2.77+ and one S2- atom. There are a spread of Os–C bond distances ranging from 1.90–2.16 Å. The Os–S bond length is 2.49 Å. In the second Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.19 Å. The Os–S bond length is 2.44 Å. In the third Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.23 Å. The Os–S bond length is 2.47 Å. In the fourth Os2- site, Os2- is bonded to four C+2.77+ and one S2- atom to form distorted edge-sharing OsC4S trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.91–2.23 Å. The Os–S bond length is 2.47 Å. There are thirteen inequivalent C+2.77+ sites. In the first C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.77+ site, C+2.77+ is bonded in a distorted trigonal bipyramidal geometry to four Os2- and one S2- atom. The C–S bond length is 1.75 Å. In the ninth C+2.77+ site, C+2.77+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.77+ site, C+2.77+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Os2- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Os2- and one C+2.77+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.77+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSmH8(SO6)2 by Materials Project

RbSmH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSmH8(SO6)2 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.14 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.59 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 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 0.97 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 0.98 Å. In the seventh 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 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 in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sm3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Sm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. 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 one Sm3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH8(SO6)2 by Materials Project

CeH8(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CeH8(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ce4+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInH8(SO6)2 by Materials Project

KInH8(SO6)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KInH8(SO6)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.30 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 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 distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 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 (1.65 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the 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 0.98 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 S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. 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 two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. 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 two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ 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 K1+, one In3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one In3+, and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. 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 2-coordinate geometry to one In3+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SO6)2 by Materials Project

Ce(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ce(SO6)2 sheets oriented in the (0, 0, 1) direction. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.48 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a single-bond geometry to one Ce atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPrH8(SO6)2 by Materials Project

RbPrH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbPrH8(SO6)2 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.33 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.61 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 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 0.97 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 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 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 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Pr3+, 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 water-like geometry to one Rb1+, one Pr3+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np(SO6)2 by Materials Project

Np(SO6)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Np(SO6)2 clusters. Np is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.77–2.43 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Np and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Np atom. In the sixth O site, O is bonded in a single-bond geometry to one Np atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZnH8(SO6)2 by Materials Project

Na2ZnH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.38–2.61 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Zn–O bond distances ranging from 2.10–2.17 Å. There are four 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 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ 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 Na2MgH8(SO6)2 by Materials Project

Na2MgH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are four shorter (2.09 Å) and two longer (2.14 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mg2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, 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 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↗
DOE OSTI2020

Materials Data on K2MnH8(SO6)2 by Materials Project

K2MnH8(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 (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.15 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 2.77–3.17 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 equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the second Mn2+ site, Mn2+ 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 2.19–2.21 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 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 1.00 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 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 K1+ and 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 36°. 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 2-coordinate geometry to two K1+, one Mn2+, 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 Mn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Mn2+, and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Mn2+, and two equivalent H1+ atoms. 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 single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond 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 Mn2+, 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↗
DOE OSTI2020

Materials Data on LaH9(SO6)2 by Materials Project

LaH9(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 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 (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. 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 linear geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one La3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+, one H1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr3Se2(SO6)4 by Materials Project

MgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. There are four 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 MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCr3Se2(SO6)4 by Materials Project

LiMgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.64 Å) and three longer (1.67 Å) Se–O bond length. There are four 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 MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.48 Å) and two longer (1.49 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 MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CoH8(SO6)2 by Materials Project

Li2CoH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 2.14–2.46 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are four shorter (2.09 Å) and two longer (2.15 Å) Co–O bond lengths. There are four 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Co2+, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗