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DOE OSTI2020

Materials Data on Rb6Ga10Se20O61 by Materials Project

Rb6Ga10Se20O61 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.21–3.59 Å. In the fourth Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.19–3.59 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to one Se and seven O atoms. The Rb–Se bond length is 3.61 Å. There are a spread of Rb–O bond distances ranging from 2.84–3.33 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to one Se and eight O atoms. The Rb–Se bond length is 3.60 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.05 Å. In the second Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. In the third Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. In the fourth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. In the fifth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the seventh Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the eighth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. In the ninth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. In the tenth Ga site, Ga is bonded in an octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.73 Å. In the fourth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the fifth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Se–O bond length. In the sixth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the seventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.79 Å) Se–O bond length. In the eighth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.71 Å) and one longer (1.78 Å) Se–O bond length. In the ninth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the tenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the twelfth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.77 Å) Se–O bond length. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourteenth Se site, Se is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fifteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the sixteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. All Se–O bond lengths are 1.73 Å. In the seventeenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the eighteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the nineteenth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. In the twentieth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. All Se–O bond lengths are 1.73 Å. There are sixty-one inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one Se atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the thirty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the thirty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fortieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the forty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fiftieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one Se atom. In the fifty-first O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-second O site, O is bonded in a bent 120 degrees geometry to one Ga and one Se atom. In the fifty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one Ga, and one Se atom. In the fifty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Ga, and one Se atom. In the fifty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Rb,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb10NaAl11Si13O48 by Materials Project

Rb10NaAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.81 Å) and one longer (3.00 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.26 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.24 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.25 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.26 Å. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.30 Å. In the seventh Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.22 Å. In the eighth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.06 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.61 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.31 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb and two Al atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to two Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a linear geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coord

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb12Sn8GeO4 by Materials Project

Rb12Sn8GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.84–4.21 Å. The Rb–O bond length is 2.84 Å. In the second Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.60–4.22 Å. The Rb–O bond length is 2.73 Å. In the third Rb site, Rb is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.81–4.26 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to five Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.90–4.20 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Rb–O bond lengths. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to three Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.57–4.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a 2-coordinate geometry to two Sn and three O atoms. There are one shorter (3.77 Å) and one longer (4.21 Å) Rb–Sn bond lengths. There are a spread of Rb–O bond distances ranging from 2.82–3.18 Å. In the seventh Rb site, Rb is bonded in a 6-coordinate geometry to three Sn and three O atoms. There are a spread of Rb–Sn bond distances ranging from 3.79–4.01 Å. There are a spread of Rb–O bond distances ranging from 3.04–3.27 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two Sn and two O atoms. There are one shorter (3.62 Å) and one longer (3.71 Å) Rb–Sn bond lengths. There are one shorter (2.80 Å) and one longer (2.99 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.53–4.13 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 3.89 Å. There are a spread of Rb–O bond distances ranging from 2.72–2.95 Å. In the eleventh Rb site, Rb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.73–3.93 Å. In the twelfth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 4.13 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are two shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Rb and three Sn atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to five Rb and three Sn atoms. The Sn–Sn bond length is 2.99 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. The Sn–Sn bond length is 3.03 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Ge–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to six Rb and one Ge atom. In the second O site, O is bonded in a distorted square pyramidal geometry to four Rb and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb9Na2Al11Si13O48 by Materials Project

Rb9Na2Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.21 Å. In the third Rb site, Rb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.36 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.26 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.16 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.63–3.30 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.30 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.52 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.31 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.38 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.78 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the eleventh O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to two Rb and two Al atoms. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8BaNaAl11Si13O48 by Materials Project

Rb8NaBaAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.12 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.74–2.92 Å. In the third Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.75–2.93 Å. In the fourth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.96 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.96 Å. In the sixth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.77–2.99 Å. In the seventh Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.65 Å. In the eighth Rb site, Rb is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.38 Å. Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.89 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a linear geometry to two Si atoms. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted trigonal pyramidal geometry to one Rb, one Ba, and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one Rb, one Ba, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one Rb, one Ba, and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ba, and two Al atoms. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ba, and two Al atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Al atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb16O3 by Materials Project

(Rb6O)2Rb4O crystallizes in the orthorhombic F222 space group. The structure is three-dimensional and consists of eight Rb4O clusters and one Rb6O framework. In each Rb4O cluster, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. In the second Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.64 Å. O is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the Rb6O framework, there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.90 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to eight Rb atoms. There are four shorter (4.94 Å) and four longer (5.12 Å) Rb–Rb bond lengths. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.82 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.89 Å. In the fifth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.76 Å. In the sixth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.68 Å. In the seventh Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.77 Å. In the eighth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.84 Å. In the ninth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Rb atoms. In the second O site, O is bonded in a trigonal bipyramidal geometry to five Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge23 by Materials Project

Rb4Ge23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.57 Å) and twelve longer (3.67 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.57 Å) and twelve longer (3.67 Å) Rb–Ge bond lengths. In the third Rb site, Rb is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.78 Å) and four longer (3.95 Å) Rb–Ge bond lengths. In the fourth Rb site, Rb is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.78 Å) and four longer (3.95 Å) Rb–Ge bond lengths. In the fifth Rb site, Rb is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.78 Å) and four longer (3.95 Å) Rb–Ge bond lengths. In the sixth Rb site, Rb is bonded in a 12-coordinate geometry to twelve Ge atoms. There are eight shorter (3.78 Å) and four longer (3.95 Å) Rb–Ge bond lengths. There are twenty-four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the tenth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.67 Å. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the twelfth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the thirteenth Ge site, Ge is bonded to four Rb and four Ge atoms to form distorted corner-sharing GeRb4Ge4 tetrahedra. In the fourteenth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the fifteenth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the sixteenth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the seventeenth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the eighteenth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the nineteenth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the twentieth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the twenty-first Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the twenty-second Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the twenty-third Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the twenty-fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. All Ge–Ge bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiSn4 by Materials Project

Rb2LiSn4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.88–4.08 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.79–4.12 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.65–4.13 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.78–3.97 Å. In the fifth Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.63–4.05 Å. In the sixth Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.60–4.06 Å. In the seventh Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.89–4.13 Å. In the eighth Rb site, Rb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.70–3.94 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.94–3.20 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.92–3.13 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.92–3.23 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.95–3.13 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Rb, two Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.10 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two Rb, two Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.05–3.09 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two Rb, two Li, and two Sn atoms. There are one shorter (3.02 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two Rb, two Li, and three Sn atoms. There are one shorter (3.03 Å) and two longer (3.08 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three Rb, one Li, and four Sn atoms. There are one shorter (3.00 Å) and one longer (3.10 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to four Rb, one Li, and four Sn atoms. There are one shorter (3.02 Å) and one longer (3.09 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to three Rb, two Li, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.09 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to three Rb, one Li, and four Sn atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to two Rb, two Li, and two Sn atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the tenth Sn site, Sn is bonded in a 1-coordinate geometry to three Rb, one Li, and one Sn atom. In the eleventh Sn site, Sn is bonded in a 4-coordinate geometry to two Rb, two Li, and four Sn atoms. The Sn–Sn bond length is 3.04 Å. In the twelfth Sn site, Sn is bonded in a 1-coordinate geometry to three Rb, one Li, and four Sn atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the thirteenth Sn site, Sn is bonded in a 9-coordinate geometry to four Rb, one Li, and four Sn atoms. In the fourteenth Sn site, Sn is bonded in a 9-coordinate geometry to four Rb, one Li, and four Sn atoms. In the fifteenth Sn site, Sn is bonded in a 9-coordinate geometry to four Rb, one Li, and four Sn atoms. In the sixteenth Sn site, Sn is bonded in a 2-coordinate geometry to two Rb, two Li, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(SO4)2 by Materials Project

Rb3(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.17 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.49 Å. In the third Rb site, Rb is bonded to twelve O atoms to form distorted RbO12 cuboctahedra that share edges with six SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.00–3.42 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.51 Å. In the fifth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.14 Å. In the seventh Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.17 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CeH12C3O17 by Materials Project

Rb4CeC3H12O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to three H and four O atoms. There are a spread of Rb–H bond distances ranging from 2.78–3.04 Å. There are a spread of Rb–O bond distances ranging from 2.53–3.01 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.33 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 2.81 Å. There are a spread of Rb–O bond distances ranging from 2.70–3.48 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to four H and four O atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.13 Å. There are a spread of Rb–O bond distances ranging from 2.72–3.25 Å. Ce is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Ce–O bond distances ranging from 1.89–2.59 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a distorted bent 120 degrees geometry to one Rb and one H atom. The H–H bond length is 0.75 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in an L-shaped geometry to two Rb atoms. In the fifth H site, H is bonded in a 1-coordinate geometry to one Rb and one H atom. The H–H bond length is 0.78 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to one Rb and one H atom. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two Rb and one H atom. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one C atom. In the third O site, O is bonded in a water-like geometry to one C and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Rb, one H, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Rb and one O atom. The O–O bond length is 1.49 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb atom. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Ce atom. In the tenth O site, O is bonded in a water-like geometry to two Rb and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Rb and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one C atom. In the fourteenth O site, O is bonded in a water-like geometry to two Rb and two H atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Rb, two equivalent Ce, and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb, one C, and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb14ZnGe16 by Materials Project

Rb14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.59–3.97 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.81 Å. In the fourth Rb site, Rb is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The Rb–Zn bond length is 3.52 Å. There are a spread of Rb–Ge bond distances ranging from 3.52–3.91 Å. In the fifth Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.47–4.06 Å. In the sixth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.52–4.05 Å. In the seventh Rb site, Rb is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.58–3.78 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to seven Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.54–3.95 Å. Zn is bonded in a 7-coordinate geometry to two equivalent Rb and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.70 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.53 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Rb and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.75 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Rb, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Rb and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven Rb and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Rb and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Rb5Mo12(P3O17)4 by Materials Project

Cs3Rb5Mo12(P3O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the fifth Rb site, Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.18–3.58 Å. There are ten inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the sixth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the seventh Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the eighth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. In the ninth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the tenth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.73–2.21 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Rb, one Mo, and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.21 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Cs, one Mo, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. There are one shorter (1.77 Å) and one longer (2.31 Å) O–Mo bond lengths. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. The O–Mo bond length is 2.01 Å. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one P atom. In the thirty-first O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-third O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. The O–Mo bond length is 1.73 Å. In the thirty-sixth O site, O is bonded in a single-bond geometry to two Rb and one Mo atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Mo, and one P atom. The O–Mo bond length is 2.04 Å. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Mo, and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Mo atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. The O–Mo bond length is 1.74 Å. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to one Cs, one Rb, one Mo, and one P atom. In the forty-ninth O site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Te3P6(H13O20)2 by Materials Project

Rb6P6Te3(H13O20)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.32 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.20 Å. There are a spread of Rb–O bond distances ranging from 3.00–3.41 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.15 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.98 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb, one H, and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one H, and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Rb, one H, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one H, and one Te atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Rb, one H, and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Rb, one H, and one Te atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb, one H, and one Te atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one P, and one H atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb, one P, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one P, and one H atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Rb and three H atoms. In the twentieth O site, O is bonded in a water-like geometry to one Rb and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Li(SO4)4 by Materials Project

Rb4Li(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. In the third Rb site, Rb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.35 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. All Li–O bond lengths are 1.94 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the sixth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Rb, one Li, and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Pb9 by Materials Project

Rb4Pb9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.82–3.93 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.87–4.29 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.84–4.14 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.01–4.04 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to eight Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.81–4.35 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.27 Å. In the second Pb site, Pb is bonded in a 1-coordinate geometry to three Rb and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.13–3.50 Å. In the third Pb site, Pb is bonded in a 1-coordinate geometry to three Rb and five Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.15–3.45 Å. In the fourth Pb site, Pb is bonded in a 8-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.25 Å. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to three Rb and five Pb atoms. There are one shorter (3.14 Å) and two longer (3.53 Å) Pb–Pb bond lengths. In the sixth Pb site, Pb is bonded in a 2-coordinate geometry to four Rb and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.20 Å. In the seventh Pb site, Pb is bonded in a distorted body-centered cubic geometry to four Rb and four Pb atoms. In the eighth Pb site, Pb is bonded in a 9-coordinate geometry to four Rb and five Pb atoms. Both Pb–Pb bond lengths are 3.25 Å. In the ninth Pb site, Pb is bonded in a 7-coordinate geometry to three Rb and four Pb atoms. In the tenth Pb site, Pb is bonded in a 1-coordinate geometry to five Rb and four Pb atoms. Both Pb–Pb bond lengths are 3.16 Å. In the eleventh Pb site, Pb is bonded in a 7-coordinate geometry to three Rb and four Pb atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Pb–Pb bond lengths. In the twelfth Pb site, Pb is bonded in a 1-coordinate geometry to two Rb and five Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4HfS4O17 by Materials Project

Rb4HfS4O17 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.47 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.09 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.52 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.22 Å. Hf is bonded to seven O atoms to form HfO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.03–2.20 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent HfO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one HfO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Hf, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Rb, one Hf, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Rb, one Hf, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventeenth O site, O is bonded in a water-like geometry to two Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tl3O by Materials Project

Rb5Tl3O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a water-like geometry to two equivalent Tl and two equivalent O atoms. Both Rb–Tl bond lengths are 4.23 Å. There are one shorter (2.99 Å) and one longer (3.05 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.92 Å) and two longer (4.20 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.92 Å) and two longer (4.19 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.81 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.94 Å) and two longer (4.15 Å) Rb–Tl bond lengths. The Rb–O bond length is 2.67 Å. In the fifth Rb site, Rb is bonded in a single-bond geometry to two equivalent Tl and one O atom. Both Rb–Tl bond lengths are 3.79 Å. The Rb–O bond length is 2.68 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to four Rb and four Tl atoms. There are two shorter (3.13 Å) and two longer (3.20 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six Rb and two equivalent Tl atoms. In the third Tl site, Tl is bonded in a 8-coordinate geometry to six Rb and two equivalent Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Rb atoms. In the second O site, O is bonded to six Rb atoms to form edge-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Ta6O23 by Materials Project

Rb8Ta6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.51 Å. In the fifth Rb site, Rb is bonded to six O atoms to form edge-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.11 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.41 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.42 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.37 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to three Rb and two Ta atoms. In the third O site, O is bonded in a 5-coordinate geometry to five Rb atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb and two Ta atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ta atoms. In the sixth O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eighth O site, O is bonded to two Rb and two Ta atoms to form distorted ORb2Ta2 tetrahedra that share a cornercorner with one ORb2Ta2 tetrahedra and an edgeedge with one OTa6 octahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one Ta atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Rb atoms.

36 MATERIALS SCIENCE↗