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DOE OSTI2020

Materials Data on Rb5Ta(TlAs2)2 by Materials Project

Rb5Ta(TlAs2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one Tl1+ and five As3- atoms. The Rb–Tl bond length is 3.67 Å. There are one shorter (3.75 Å) and four longer (3.99 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three As3- atoms. There are one shorter (3.73 Å) and one longer (3.83 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.57–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent Tl1+ and five As3- atoms. There are one shorter (3.75 Å) and one longer (3.84 Å) Rb–Tl bond lengths. There are a spread of Rb–As bond distances ranging from 3.42–3.82 Å. Ta5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Ta–As bond distances ranging from 2.50–2.54 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Rb1+ and two As3- atoms. There are one shorter (2.78 Å) and one longer (2.93 Å) Tl–As bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent As3- atoms. Both Tl–As bond lengths are 2.86 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Rb1+, one Ta5+, and one Tl1+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to five Rb1+, one Ta5+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi7Pb3(IO)10 by Materials Project

Rb3Pb3Bi7(OI)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two O2- and five I1- atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.54–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.59–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and four I1- atoms. The Rb–O bond length is 2.74 Å. There are a spread of Rb–I bond distances ranging from 3.76–4.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a single-bond geometry to one O2- and two I1- atoms. The Pb–O bond length is 2.27 Å. There are one shorter (3.26 Å) and one longer (3.57 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and three I1- atoms. The Pb–O bond length is 2.19 Å. There are a spread of Pb–I bond distances ranging from 3.10–3.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–I bond distances ranging from 3.19–3.75 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Bi–O bond lengths. There are one shorter (3.34 Å) and one longer (3.75 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. There are one shorter (3.35 Å) and one longer (3.66 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Bi–O bond lengths. There are one shorter (3.05 Å) and one longer (3.52 Å) Bi–I bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.06 Å) and one longer (2.13 Å) Bi–O bond lengths. The Bi–I bond length is 3.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- and two I1- atoms. There are one shorter (2.07 Å) and one longer (2.12 Å) Bi–O bond lengths. There are one shorter (3.07 Å) and one longer (3.57 Å) Bi–I bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.07 Å) and one longer (2.15 Å) Bi–O bond lengths. The Bi–I bond length is 3.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.59 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.36 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Bi3+, and one I1- atom. The O–I bond length is 3.57 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one I1- atom. The O–I bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.87 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+, one Pb2+, and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to one Pb2+, four Bi3+, and two O2- atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Pb2+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+, one Bi3+, and one O2- atom. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, one Pb2+, one Bi3+, and one O2- atom. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one O2- atom. In the tenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+, two equivalent Pb2+, one Bi3+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Pb5Cl16 by Materials Project

Rb6Pb5Cl16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.87 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.50 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.88 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.86 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.94–3.34 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.90–3.24 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ClRb3Pb2 trigonal bipyramids that share corners with four equivalent ClRb4Pb trigonal bipyramids and an edgeedge with one ClRb3Pb2 trigonal bipyramid. In the second Cl1- site, Cl1- is bonded to four Rb1+ and one Pb2+ atom to form distorted ClRb4Pb trigonal bipyramids that share corners with four equivalent ClRb3Pb2 trigonal bipyramids and an edgeedge with one ClRb4Pb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to five Rb1+ and one Pb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ and four Pb2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa10Al11Si13O48 by Materials Project

RbNa10Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.47 Å. There are ten inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.57 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.68 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.87 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.52 Å. In the ninth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.73 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.91 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 four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 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 are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the third 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 1.71–1.78 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 1.73–1.80 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 1.73–1.81 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 1.74–1.79 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 1.73–1.81 Å. In the eighth 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 1.70–1.85 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 1.71–1.85 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 1.72–1.86 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 1.71–1.86 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 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 second 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 1.62–1.66 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 1.62–1.65 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 1.62–1.66 Å. In the fifth 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 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 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. In the eighth 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 1.62–1.66 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 1.60–1.67 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 is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. 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 1.60–1.68 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 1.59–1.67 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 1.60–1.67 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 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 two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Al 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 distorted linear geometry to two Na, one Al, and one Si atom. In the eighteenth O site, O is bonded in a linear geometry to two Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted linear geometry to two Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and 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 distorted bent 120 degrees geometry to one Rb, 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 bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Na and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na and two Al atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to two Na and two Al atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Na and two Al atoms. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Na, and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one Rb, two Na, and two Al atoms. In the thirty-sixth O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-seventh O site, O is bonded in a T-shaped geometry to one Na and two Al atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHSO4 by Materials Project

RbHSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.53 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 3.09 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.61 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.62 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Ti2O7 by Materials Project

Rb6Ti2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.01 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.14 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.83 Å) and one longer (1.92 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.93 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Rb1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Ti4+ atom.

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Materials Data on Rb3ClO by Materials Project

Rb3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Rb–O bond lengths. There are one shorter (3.80 Å) and one longer (3.83 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.78 Å. There are one shorter (3.59 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four equivalent Cl1- atoms. The Rb–O bond length is 2.60 Å. All Rb–Cl bond lengths are 3.45 Å. O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

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Materials Data on Rb2O by Materials Project

Rb2O is trigonal omega structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb2O sheet oriented in the (1, 0, 0) direction. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the fourth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.81 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.82 Å. In the sixth Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. In the second O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra. In the third O2- site, O2- is bonded to six Rb1+ atoms to form edge-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Rb5SiHO5 by Materials Project

Rb5SiHO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Rb–H bond lengths are 3.03 Å. There are a spread of Rb–O bond distances ranging from 2.80–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. There are one shorter (2.97 Å) and one longer (3.05 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.86–3.36 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.85 Å) and two longer (3.16 Å) Rb–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to six Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Si4+ atom.

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Materials Data on Rb3Yb by Materials Project

Rb3Yb is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Yb atoms to form distorted RbRb8Yb4 cuboctahedra that share corners with four equivalent YbRb12 cuboctahedra, corners with fourteen equivalent RbRb8Yb4 cuboctahedra, edges with six equivalent YbRb12 cuboctahedra, edges with twelve equivalent RbRb8Yb4 cuboctahedra, faces with four equivalent YbRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Yb4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.64–4.88 Å. There are two shorter (4.71 Å) and two longer (4.76 Å) Rb–Yb bond lengths. Yb is bonded to twelve equivalent Rb atoms to form YbRb12 cuboctahedra that share corners with six equivalent YbRb12 cuboctahedra, corners with twelve equivalent RbRb8Yb4 cuboctahedra, edges with eighteen equivalent RbRb8Yb4 cuboctahedra, faces with eight equivalent YbRb12 cuboctahedra, and faces with twelve equivalent RbRb8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ac by Materials Project

Rb3Ac is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ac atoms to form RbRb8Ac4 cuboctahedra that share corners with four equivalent AcRb12 cuboctahedra, corners with fourteen equivalent RbRb8Ac4 cuboctahedra, edges with six equivalent AcRb12 cuboctahedra, edges with twelve equivalent RbRb8Ac4 cuboctahedra, faces with four equivalent AcRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Ac4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.55–4.76 Å. There are two shorter (4.65 Å) and two longer (4.67 Å) Rb–Ac bond lengths. Ac is bonded to twelve equivalent Rb atoms to form AcRb12 cuboctahedra that share corners with six equivalent AcRb12 cuboctahedra, corners with twelve equivalent RbRb8Ac4 cuboctahedra, edges with eighteen equivalent RbRb8Ac4 cuboctahedra, faces with eight equivalent AcRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ac4 cuboctahedra.

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Materials Data on Rb3Pr by Materials Project

Rb3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Pr atoms to form distorted RbRb8Pr4 cuboctahedra that share corners with four equivalent PrRb12 cuboctahedra, corners with fourteen equivalent RbRb8Pr4 cuboctahedra, edges with six equivalent PrRb12 cuboctahedra, edges with twelve equivalent RbRb8Pr4 cuboctahedra, faces with four equivalent PrRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Pr4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.42–4.74 Å. There are two shorter (4.56 Å) and two longer (4.58 Å) Rb–Pr bond lengths. Pr is bonded to twelve equivalent Rb atoms to form PrRb12 cuboctahedra that share corners with six equivalent PrRb12 cuboctahedra, corners with twelve equivalent RbRb8Pr4 cuboctahedra, edges with eighteen equivalent RbRb8Pr4 cuboctahedra, faces with eight equivalent PrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Pr4 cuboctahedra.

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Materials Data on Rb3Er by Materials Project

Rb3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Er atoms to form distorted RbRb8Er4 cuboctahedra that share corners with four equivalent ErRb12 cuboctahedra, corners with fourteen equivalent RbRb8Er4 cuboctahedra, edges with six equivalent ErRb12 cuboctahedra, edges with twelve equivalent RbRb8Er4 cuboctahedra, faces with four equivalent ErRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Er4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.36–4.74 Å. There are two shorter (4.47 Å) and two longer (4.55 Å) Rb–Er bond lengths. Er is bonded to twelve equivalent Rb atoms to form ErRb12 cuboctahedra that share corners with six equivalent ErRb12 cuboctahedra, corners with twelve equivalent RbRb8Er4 cuboctahedra, edges with eighteen equivalent RbRb8Er4 cuboctahedra, faces with eight equivalent ErRb12 cuboctahedra, and faces with twelve equivalent RbRb8Er4 cuboctahedra.

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Materials Data on Rb3Sr by Materials Project

Rb3Sr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Sr atoms to form RbRb8Sr4 cuboctahedra that share corners with twelve equivalent RbRb8Sr4 cuboctahedra, edges with eight equivalent SrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Sr4 cuboctahedra, faces with four equivalent SrRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Sr4 cuboctahedra. All Rb–Rb bond lengths are 4.83 Å. All Rb–Sr bond lengths are 4.83 Å. Sr is bonded to twelve equivalent Rb atoms to form SrRb12 cuboctahedra that share corners with twelve equivalent SrRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Sr4 cuboctahedra, faces with six equivalent SrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3In by Materials Project

Rb3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent In atoms to form distorted RbRb8In4 cuboctahedra that share corners with twelve equivalent RbRb8In4 cuboctahedra, edges with eight equivalent InRb12 cuboctahedra, edges with sixteen equivalent RbRb8In4 cuboctahedra, faces with four equivalent InRb12 cuboctahedra, and faces with fourteen equivalent RbRb8In4 cuboctahedra. All Rb–Rb bond lengths are 4.38 Å. All Rb–In bond lengths are 4.38 Å. In is bonded to twelve equivalent Rb atoms to form distorted InRb12 cuboctahedra that share corners with twelve equivalent InRb12 cuboctahedra, edges with twenty-four equivalent RbRb8In4 cuboctahedra, faces with six equivalent InRb12 cuboctahedra, and faces with twelve equivalent RbRb8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ag by Materials Project

Rb3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ag atoms to form distorted RbRb8Ag4 cuboctahedra that share corners with twelve equivalent RbRb8Ag4 cuboctahedra, edges with eight equivalent AgRb12 cuboctahedra, edges with sixteen equivalent RbRb8Ag4 cuboctahedra, faces with four equivalent AgRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Ag4 cuboctahedra. All Rb–Rb bond lengths are 4.34 Å. All Rb–Ag bond lengths are 4.34 Å. Ag is bonded to twelve equivalent Rb atoms to form AgRb12 cuboctahedra that share corners with twelve equivalent AgRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Ag4 cuboctahedra, faces with six equivalent AgRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ag4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Dy by Materials Project

Rb3Dy is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Dy atoms to form distorted RbRb8Dy4 cuboctahedra that share corners with twelve equivalent RbRb8Dy4 cuboctahedra, edges with eight equivalent DyRb12 cuboctahedra, edges with sixteen equivalent RbRb8Dy4 cuboctahedra, faces with four equivalent DyRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Dy4 cuboctahedra. All Rb–Rb bond lengths are 4.52 Å. All Rb–Dy bond lengths are 4.52 Å. Dy is bonded to twelve equivalent Rb atoms to form DyRb12 cuboctahedra that share corners with twelve equivalent DyRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Dy4 cuboctahedra, faces with six equivalent DyRb12 cuboctahedra, and faces with twelve equivalent RbRb8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sm by Materials Project

Rb3Sm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Sm atoms to form RbRb8Sm4 cuboctahedra that share corners with twelve equivalent RbRb8Sm4 cuboctahedra, edges with eight equivalent SmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Sm4 cuboctahedra, faces with four equivalent SmRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Sm4 cuboctahedra. All Rb–Rb bond lengths are 4.55 Å. All Rb–Sm bond lengths are 4.55 Å. Sm is bonded to twelve equivalent Rb atoms to form SmRb12 cuboctahedra that share corners with twelve equivalent SmRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Sm4 cuboctahedra, faces with six equivalent SmRb12 cuboctahedra, and faces with twelve equivalent RbRb8Sm4 cuboctahedra.

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