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Materials Data on CsRb2Bi by Materials Project

CsRb2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRb2Bi ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Rb atoms. Both Cs–Rb bond lengths are 4.76 Å. Rb is bonded in a distorted linear geometry to one Cs and one Bi atom. The Rb–Bi bond length is 3.58 Å. Bi is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb2HgTe by Materials Project

Rb2HgTe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2HgTe ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to one Hg and one Te atom. The Rb–Hg bond length is 3.93 Å. The Rb–Te bond length is 3.17 Å. Hg is bonded in a linear geometry to two equivalent Rb atoms. Te is bonded in a linear geometry to two equivalent Rb atoms.

36 MATERIALS SCIENCE↗

Materials Data on RbNa2Bi by Materials Project

RbNa2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Bi atoms. All Rb–Na bond lengths are 3.53 Å. All Rb–Bi bond lengths are 4.07 Å. Na is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Bi atoms. All Na–Bi bond lengths are 3.53 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Na atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb3IrCl6O by Materials Project

Rb3IrOCl6 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Cl1- atoms. Both Rb–O bond lengths are 3.56 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.62 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.64 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.32–3.55 Å. Ir5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.36–2.38 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb9Co2S7 by Materials Project

Rb9Co2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five S2- atoms to form distorted RbS5 square pyramids that share a cornercorner with one RbS6 octahedra, corners with six equivalent RbS5 square pyramids, a cornercorner with one CoS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and a faceface with one RbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Rb–S bond distances ranging from 3.16–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.47 Å) and three longer (3.48 Å) Rb–S bond lengths. In the third Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with three equivalent RbS5 square pyramids, corners with three equivalent CoS4 tetrahedra, and faces with three equivalent RbS5 square pyramids. There are three shorter (3.43 Å) and three longer (3.61 Å) Rb–S bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.60 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Rb–S bond lengths are 3.36 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent RbS6 octahedra, corners with three equivalent RbS5 square pyramids, and edges with three equivalent RbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.35 Å) Co–S bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Co–S bond lengths are 2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Co+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Co+2.50+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Co+2.50+ atom.

36 MATERIALS SCIENCE↗

Materials Data on K3Rb5Te4H24(SO10)4 by Materials Project

Rb5K3H24Te4(SO10)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.32 Å. In the second 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 3.02–3.31 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 3.01–3.33 Å. In the fourth 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 3.02–3.33 Å. In the fifth 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 3.00–3.30 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.32 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.31 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.31 Å. There are twenty-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 (1.66 Å) H–O bond length. In the second 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 (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the third Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. 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 1.49–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. 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 1.49–1.51 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one H1+, and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one Te6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one H1+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb5TiSb7O22 by Materials Project

Rb5TiSb7O22 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.70 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with ten SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Rb–O bond distances ranging from 2.93–3.15 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. There are seven inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the seventh Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Sb–O bond distances ranging from 1.93–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb5Bi(I5O)2 by Materials Project

Rb5Bi(OI5)2 crystallizes in the trigonal R3m 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 eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.72–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.71–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- and seven I+0.40- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.75–3.90 Å. In the fourth Rb1+ site, Rb1+ is bonded to seven I+0.40- atoms to form distorted RbI7 pentagonal bipyramids that share corners with two equivalent BiI6 octahedra, edges with two equivalent RbI7 pentagonal bipyramids, and a faceface with one BiI6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Rb–I bond distances ranging from 3.78–3.93 Å. Bi3+ is bonded to six I+0.40- atoms to form BiI6 octahedra that share corners with two equivalent RbI7 pentagonal bipyramids and a faceface with one RbI7 pentagonal bipyramid. There are a spread of Bi–I bond distances ranging from 3.07–3.13 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and four I+0.40- atoms. There are a spread of O–I bond distances ranging from 3.52–3.91 Å. There are ten inequivalent I+0.40- sites. In the first I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the second I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the third I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.95 Å. In the fourth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.96 Å. In the fifth I+0.40- site, I+0.40- is bonded to four Rb1+ and one Bi3+ atom to form distorted IRb4Bi square pyramids that share corners with two IRb6 octahedra, corners with two equivalent IRb4Bi square pyramids, an edgeedge with one IRb6 pentagonal pyramid, and a faceface with one IRb4Bi square pyramid. The corner-sharing octahedral tilt angles are 39°. In the sixth I+0.40- site, I+0.40- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the seventh I+0.40- site, I+0.40- is bonded in a 7-coordinate geometry to four Rb1+, one Bi3+, and two equivalent O2- atoms. In the eighth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, one Bi3+, and two equivalent O2- atoms. In the ninth I+0.40- site, I+0.40- is bonded in a square co-planar geometry to two equivalent Rb1+ and two I+0.40- atoms. In the tenth I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 pentagonal pyramids that share edges with six equivalent IRb4Bi square pyramids and faces with two IRb6 octahedra.

36 MATERIALS SCIENCE↗

Materials Data on RbLi3S2O9 by Materials Project

RbLi3S2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.93 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.87–2.17 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.49 Å) and two longer (1.54 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 four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to one Rb, one Li, and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two Li and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Li and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one S atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Li and one O atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2PtI5 by Materials Project

Rb2PtI5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.23 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Pt–I bond distances ranging from 2.68–2.93 Å. There are three inequivalent I sites. In the first I site, I is bonded to four equivalent Rb and one Pt atom to form a mixture of distorted edge and corner-sharing IRb4Pt trigonal bipyramids. In the second I site, I is bonded in a 6-coordinate geometry to four equivalent Rb and two equivalent Pt atoms. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent Rb and one Pt atom.

36 MATERIALS SCIENCE↗

Materials Data on RbGa2Au3 by Materials Project

RbAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Rb–Au bond distances ranging from 3.56–3.94 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to four equivalent Rb and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Rb and four equivalent Ga atoms. There are two shorter (2.71 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Rb and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.80 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗

Materials Data on K7Rb5(Fe2O5)2 by Materials Project

Rb5K7(Fe2O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 3.03–3.51 Å. In the second 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 3.04–3.51 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 2.94–3.31 Å. In the fourth 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 2.94–3.31 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 2.80–3.09 Å. There are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.79 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.76 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form edge-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.75 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.07 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.94 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the third Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.95 Å) Fe–O bond length. In the fourth Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, four K1+, and one Fe2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, three K1+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+, one K1+, and two Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+, two K1+, and two Fe2+ atoms.

36 MATERIALS SCIENCE↗

Accurate Determination of the Quantity and Spatial Distribution of Counterions around a Spherical Macroion

Abstract The accurate distribution of countercations (Rb + and Sr 2+ ) around a rigid, spherical, 2.9‐nm size polyoxometalate cluster, {Mo 132 } 42− , is determined by anomalous small‐angle X‐ray scattering. Both Rb + and Sr 2+ ions lead to shorter diffuse lengths for {Mo 132 } than prediction. Most Rb + ions are closely associated with {Mo 132 } by staying near the skeleton of {Mo 132 } or in the Stern layer, whereas more Sr 2+ ions loosely associate with {Mo 132 } in the diffuse layer. The stronger affinity of Rb + ions towards {Mo 132 } than that of Sr 2+ ions explains the anomalous lower critical coagulation concentration of {Mo 132 } with Rb + compared to Sr 2+ . The anomalous behavior of {Mo 132 } can be attributed to majority of negative charges being located at the inner surface of its cavity. The longer anion–cation distance weakens the Coulomb interaction, making the enthalpy change owing to the breakage of hydration layers of cations more important in regulating the counterion–{Mo 132 } interaction.

Chen, Jiahui↗

Materials Data on Rb2Au3 by Materials Project

Rb2Au3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of Rb–Au bond distances ranging from 3.51–4.14 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six equivalent Rb and four Au atoms. There are a spread of Au–Au bond distances ranging from 2.76–2.89 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to eight equivalent Rb and four equivalent Au atoms.

36 MATERIALS SCIENCE↗

Materials Data on RbHg11 by Materials Project

RbHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve Hg atoms to form RbHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent RbHg12 cuboctahedra. There are eight shorter (3.96 Å) and four longer (3.97 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve equivalent Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent RbHg12 cuboctahedra. All Hg–Hg bond lengths are 3.42 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.20 Å) and three longer (3.26 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a distorted single-bond geometry to one Rb and five Hg atoms. All Hg–Hg bond lengths are 3.34 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Hg atoms. Both Hg–Hg bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗

Materials Data on RbB(CN)4 by Materials Project

Rb(CN)4B crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one Rb(CN)4 framework. In the Rb(CN)4 framework, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.11 Å) and four longer (3.33 Å) Rb–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb4Ta2S11 by Materials Project

Rb4Ta2S11 crystallizes in the orthorhombic Pca2_1 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 eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.46–4.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.27- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.83 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.27- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.84 Å. There are eleven inequivalent S+1.27- sites. In the first S+1.27- site, S+1.27- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one Ta5+ atom. In the second S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the third S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom. In the fourth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the fifth S+1.27- site, S+1.27- is bonded in a 2-coordinate geometry to three Rb1+ and two Ta5+ atoms. In the sixth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.08 Å. In the seventh S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the eighth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. In the ninth S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to four Rb1+ and one Ta5+ atom. In the tenth S+1.27- site, S+1.27- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one S+1.27- atom. The S–S bond length is 2.09 Å. In the eleventh S+1.27- site, S+1.27- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.27- atom.

36 MATERIALS SCIENCE↗