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DOE OSTI2020

Materials Data on K3Rb by Materials Project

RbK3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to twelve K atoms to form RbK12 cuboctahedra that share corners with six equivalent RbK12 cuboctahedra, corners with twelve KK8Rb4 cuboctahedra, edges with eighteen KK8Rb4 cuboctahedra, faces with eight equivalent RbK12 cuboctahedra, and faces with twelve KK8Rb4 cuboctahedra. All Rb–K bond lengths are 4.80 Å. There are two inequivalent K sites. In the first K site, K is bonded to four equivalent Rb and eight K atoms to form distorted KK8Rb4 cuboctahedra that share corners with four equivalent RbK12 cuboctahedra, corners with fourteen equivalent KK8Rb4 cuboctahedra, edges with six equivalent RbK12 cuboctahedra, edges with twelve KK8Rb4 cuboctahedra, faces with four equivalent RbK12 cuboctahedra, and faces with sixteen KK8Rb4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.76–4.84 Å. In the second K site, K is bonded to four equivalent Rb and eight K atoms to form distorted KK8Rb4 cuboctahedra that share corners with four equivalent RbK12 cuboctahedra, corners with fourteen KK8Rb4 cuboctahedra, edges with six equivalent RbK12 cuboctahedra, edges with twelve KK8Rb4 cuboctahedra, faces with four equivalent RbK12 cuboctahedra, and faces with sixteen KK8Rb4 cuboctahedra. There are one shorter (4.76 Å) and one longer (4.84 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYb3 by Materials Project

RbYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (4.03 Å) and six longer (4.65 Å) Rb–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Yb atoms. All Yb–Yb bond lengths are 4.03 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Rb and eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYb3 by Materials Project

RbYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Yb atoms to form RbYb12 cuboctahedra that share corners with four equivalent RbYb12 cuboctahedra, corners with eight equivalent YbRb4Yb8 cuboctahedra, edges with eight equivalent RbYb12 cuboctahedra, edges with sixteen equivalent YbRb4Yb8 cuboctahedra, faces with four equivalent RbYb12 cuboctahedra, and faces with fourteen YbRb4Yb8 cuboctahedra. All Rb–Yb bond lengths are 4.12 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Rb and eight Yb atoms to form YbRb4Yb8 cuboctahedra that share corners with twelve equivalent YbRb4Yb8 cuboctahedra, edges with eight equivalent RbYb12 cuboctahedra, edges with sixteen YbRb4Yb8 cuboctahedra, faces with four equivalent RbYb12 cuboctahedra, and faces with fourteen YbRb4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.12 Å. In the second Yb site, Yb is bonded to four equivalent Rb and eight equivalent Yb atoms to form YbRb4Yb8 cuboctahedra that share corners with four equivalent YbRb4Yb8 cuboctahedra, corners with eight equivalent RbYb12 cuboctahedra, edges with twenty-four YbRb4Yb8 cuboctahedra, faces with six equivalent RbYb12 cuboctahedra, and faces with twelve YbRb4Yb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge3B6O17 by Materials Project

Rb4B6Ge3O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.22 Å. In the fourth 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 2.97–3.28 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two BO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four BO4 tetrahedra. All Ge–O bond lengths are 1.78 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to three Rb1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GeB4O9 by Materials Project

Rb2B4GeO9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 2.86–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.52 Å. In the fourth 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 2.82–3.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSbSe2 by Materials Project

RbSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.51–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.96 Å. In the third Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted edge and corner-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.49–3.85 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.16 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.96 Å. In the third Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.59–3.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to four Rb1+ and two Sb3+ atoms to form distorted SeRb4Sb2 octahedra that share corners with two equivalent SeRb4Sb2 octahedra, a cornercorner with one SeRb3Sb2 trigonal bipyramid, edges with three equivalent SeRb4Sb2 octahedra, and edges with two equivalent SeRb3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. In the seventh Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the eighth Se2- site, Se2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SeRb3Sb2 trigonal bipyramids that share a cornercorner with one SeRb4Sb2 octahedra, corners with two equivalent SeRb3Sb2 trigonal bipyramids, edges with two equivalent SeRb4Sb2 octahedra, and an edgeedge with one SeRb3Sb2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnP2H3(O4F)2 by Materials Project

Rb2MnP2H3(O4F)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.81–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.87–3.07 Å. Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four PO4 tetrahedra. There are two shorter (1.97 Å) and two longer (2.32 Å) Mn–O bond lengths. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 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 (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+, one P5+, and one H1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa2O6 by Materials Project

RbTa2O6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (3.02 Å) and one longer (3.06 Å) Rb–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pd by Materials Project

Rb3Pd crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two Rb3Pd frameworks. Rb is bonded in a distorted single-bond geometry to two Pd atoms. There are one shorter (3.25 Å) and one longer (4.23 Å) Rb–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a cuboctahedral geometry to twelve equivalent Rb atoms. In the second Pd site, Pd is bonded in a square co-planar geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NaPdF6 by Materials Project

Rb2NaPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (3.05 Å) and eight longer (3.12 Å) Rb–F bond lengths. Na is bonded to six F atoms to form NaF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.32 Å) Na–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.22 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Rb, one Na, and one Pd atom. In the second F site, F is bonded to four equivalent Rb, one Na, and one Pd atom to form a mixture of distorted corner and edge-sharing FRb4NaPd octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Mn(MoO4)3 by Materials Project

Rb4Mn(MoO4)3 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.39 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 2.92–3.44 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.90 Å) and three longer (3.31 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.93 Å) and three longer (3.22 Å) Rb–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid. There is three shorter (1.79 Å) and one longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent MnO5 trigonal bipyramids. There is one shorter (1.76 Å) and three longer (1.82 Å) Mo–O bond length. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra. There are two shorter (2.05 Å) and three longer (2.20 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuBrCl3 by Materials Project

Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.66 Å. There are four shorter (3.43 Å) and one longer (3.47 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.37–3.66 Å. Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.55 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.90 Å. Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Zr6BeBr20 by Materials Project

Rb8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Rb–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and one Zr atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrRb4 tetrahedra, and edges with four equivalent BrRb4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent Rb atoms to form corner-sharing BrRb4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyI3 by Materials Project

RbDyI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 3.71–4.14 Å. Dy is bonded to six I atoms to form corner-sharing DyI6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H(SO4)2 by Materials Project

Rb3H(SO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.85–3.30 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 3.00–3.22 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 3.02–3.31 Å. H1+ is bonded in a linear geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.47 Å) and one longer (1.60 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3IrBr6O by Materials Project

Rb3IrOBr6 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 Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Rb–O bond length is 3.22 Å. There are a spread of Rb–Br bond distances ranging from 3.47–3.73 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.50–2.54 Å. O2- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.59 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded to five Rb1+ and one Ir5+ atom to form distorted corner-sharing BrRb5Ir octahedra. The corner-sharing octahedra tilt angles range from 10–53°. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+, one Ir5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmBr3 by Materials Project

RbTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.82 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(Si2O5)3 by Materials Project

Rb2Th(Si2O5)3 crystallizes in the triclinic P-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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.36 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 2.93–3.43 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with nine SiO4 tetrahedra, an edgeedge with one ThO6 octahedra, an edgeedge with one SiO4 tetrahedra, and a faceface with one ThO6 octahedra. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with six SiO4 tetrahedra, edges with two equivalent ThO6 octahedra, and edges with three SiO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.10–3.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form distorted ThO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent RbO8 hexagonal bipyramids. There are a spread of Th–O bond distances ranging from 2.31–2.37 Å. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one RbO8 hexagonal bipyramid, and a faceface with one RbO8 hexagonal bipyramid. There are a spread of Th–O bond distances ranging from 2.29–2.37 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ThO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one ThO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Th4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Th4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗