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Materials Data on Rb3Br2Cl by Materials Project

Rb3Br2Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of corner and edge-sharing RbBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.46 Å) and one longer (3.50 Å) Rb–Br bond lengths. The Rb–Cl bond length is 3.42 Å. In the second Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. In the third Rb1+ site, Rb1+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing RbBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rb–Br bond lengths are 3.46 Å. All Rb–Cl bond lengths are 3.46 Å. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share a cornercorner with one ClRb6 octahedra, corners with five equivalent BrRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Cl1- is bonded to six Rb1+ atoms to form ClRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent ClRb6 octahedra, edges with four equivalent ClRb6 octahedra, and edges with eight equivalent BrRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb3 by Materials Project

Rb3K crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and four equivalent K atoms. There are a spread of Rb–Rb bond distances ranging from 4.94–5.11 Å. There are two shorter (4.89 Å) and two longer (5.04 Å) Rb–K bond lengths. K is bonded in a 12-coordinate geometry to twelve equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Nb by Materials Project

RbMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.39–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Nb atoms to form distorted MgRb2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Nb2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. There are one shorter (3.37 Å) and one longer (3.41 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.04 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.05 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnCl3O2 by Materials Project

RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Gd by Materials Project

Rb3Gd 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 Gd atoms to form RbRb8Gd4 cuboctahedra that share corners with twelve equivalent RbRb8Gd4 cuboctahedra, edges with eight equivalent GdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Gd4 cuboctahedra, faces with four equivalent GdRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Gd4 cuboctahedra. All Rb–Rb bond lengths are 4.06 Å. All Rb–Gd bond lengths are 4.06 Å. Gd is bonded to twelve equivalent Rb atoms to form GdRb12 cuboctahedra that share corners with twelve equivalent GdRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Gd4 cuboctahedra, faces with six equivalent GdRb12 cuboctahedra, and faces with twelve equivalent RbRb8Gd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(ClO)4 by Materials Project

RbPr(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.15 Å) and two longer (3.25 Å) Rb–O bond lengths. There are two shorter (3.22 Å) and two longer (3.61 Å) Rb–Cl bond lengths. Pr is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Pr–O bond lengths are 2.42 Å. There are two shorter (2.72 Å) and two longer (3.04 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Pr and one O atom. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30BO31 by Materials Project

RbMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with four MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Rb–O bond distances ranging from 2.41–2.86 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.97–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.98–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.98–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of Mg–O bond distances ranging from 2.03–2.45 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.23 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with three MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.21 Å. In the eleventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.64 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. B is bonded in a distorted bent 150 degrees geometry to two equivalent O atoms. Both B–O bond lengths are 1.41 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ORbMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, four Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten ORbMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb3 by Materials Project

Rb3K 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 K atoms to form RbK4Rb8 cuboctahedra that share corners with twelve equivalent RbK4Rb8 cuboctahedra, edges with eight equivalent KRb12 cuboctahedra, edges with sixteen equivalent RbK4Rb8 cuboctahedra, faces with four equivalent KRb12 cuboctahedra, and faces with fourteen equivalent RbK4Rb8 cuboctahedra. All Rb–Rb bond lengths are 4.96 Å. All Rb–K bond lengths are 4.96 Å. K is bonded to twelve equivalent Rb atoms to form KRb12 cuboctahedra that share corners with twelve equivalent KRb12 cuboctahedra, edges with twenty-four equivalent RbK4Rb8 cuboctahedra, faces with six equivalent KRb12 cuboctahedra, and faces with twelve equivalent RbK4Rb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zr by Materials Project

Rb3Zr 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 Zr atoms to form distorted RbRb8Zr4 cuboctahedra that share corners with twelve equivalent RbRb8Zr4 cuboctahedra, edges with eight equivalent ZrRb12 cuboctahedra, edges with sixteen equivalent RbRb8Zr4 cuboctahedra, faces with four equivalent ZrRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Zr4 cuboctahedra. All Rb–Rb bond lengths are 4.40 Å. All Rb–Zr bond lengths are 4.40 Å. Zr is bonded to twelve equivalent Rb atoms to form ZrRb12 cuboctahedra that share corners with twelve equivalent ZrRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Zr4 cuboctahedra, faces with six equivalent ZrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TlCl5O by Materials Project

Rb2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.72 Å. Tl is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Tl–O bond length is 2.31 Å. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. O is bonded in a distorted single-bond geometry to one Tl and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the second Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb, one Tl, and one O atom. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Rb and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSO4 by Materials Project

RbSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.31 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hf by Materials Project

Rb3Hf 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 Hf atoms to form distorted RbRb8Hf4 cuboctahedra that share corners with four equivalent HfRb12 cuboctahedra, corners with fourteen equivalent RbRb8Hf4 cuboctahedra, edges with six equivalent HfRb12 cuboctahedra, edges with twelve equivalent RbRb8Hf4 cuboctahedra, faces with four equivalent HfRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Hf4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.14–4.65 Å. There are two shorter (4.24 Å) and two longer (4.40 Å) Rb–Hf bond lengths. Hf is bonded to twelve equivalent Rb atoms to form HfRb12 cuboctahedra that share corners with six equivalent HfRb12 cuboctahedra, corners with twelve equivalent RbRb8Hf4 cuboctahedra, edges with eighteen equivalent RbRb8Hf4 cuboctahedra, faces with eight equivalent HfRb12 cuboctahedra, and faces with twelve equivalent RbRb8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Er by Materials Project

Rb3Er 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 Er atoms to form distorted RbRb8Er4 cuboctahedra that share corners with twelve equivalent RbRb8Er4 cuboctahedra, edges with eight equivalent ErRb12 cuboctahedra, edges with sixteen equivalent RbRb8Er4 cuboctahedra, faces with four equivalent ErRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Er4 cuboctahedra. All Rb–Rb bond lengths are 4.55 Å. All Rb–Er bond lengths are 4.55 Å. Er is bonded to twelve equivalent Rb atoms to form ErRb12 cuboctahedra that share corners with twelve equivalent ErRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Er4 cuboctahedra, faces with six equivalent ErRb12 cuboctahedra, and faces with twelve equivalent RbRb8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TiOF5 by Materials Project

Rb2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to one O and four F atoms. The Rb–O bond length is 2.93 Å. There are two shorter (2.88 Å) and two longer (3.01 Å) Rb–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ti–F bond distances ranging from 1.86–2.02 Å. O is bonded in an L-shaped geometry to two equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3P3H5N by Materials Project

Rb3P3NH5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Rb3P3NH5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent P+0.33- and one H+0.20+ atom. There are one shorter (3.48 Å) and one longer (3.75 Å) Rb–P bond lengths. The Rb–H bond length is 2.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent P+0.33- and two H+0.20+ atoms. There are one shorter (3.76 Å) and one longer (3.83 Å) Rb–P bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Rb–H bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three equivalent P+0.33- and two H+0.20+ atoms. There are a spread of Rb–P bond distances ranging from 3.53–3.74 Å. There are one shorter (2.83 Å) and one longer (2.91 Å) Rb–H bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to seven Rb1+ and two P+0.33- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. N3- is bonded in a trigonal non-coplanar geometry to three H+0.20+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom. In the fourth H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Nb by Materials Project

RbMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with six equivalent RbMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, and faces with six equivalent NbMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.27–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.30 Å. Both Mg–Nb bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, six Mg, and two equivalent Nb atoms. All Mg–Mg bond lengths are 3.18 Å. Both Mg–Nb bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Nb atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.48 Å. There are one shorter (3.20 Å) and one longer (3.38 Å) Mg–Nb bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, eight Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.36 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent RbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PtI5O2 by Materials Project

Rb2PtO2I5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to two equivalent O and four I atoms. There are one shorter (2.88 Å) and one longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.50–3.82 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pt–I bond distances ranging from 2.67–3.23 Å. O is bonded in a 3-coordinate geometry to two equivalent Rb and one I atom. The O–I bond length is 1.84 Å. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Pt atom. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to one Pt and two equivalent O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three equivalent Rb and one Pt atom. In the fourth I site, I is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2CO3F by Materials Project

Rb2KCO3F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with two equivalent RbO5F2 pentagonal bipyramids, corners with four equivalent KO5F2 pentagonal bipyramids, edges with two equivalent RbO5F2 pentagonal bipyramids, edges with four equivalent KO5F2 pentagonal bipyramids, and faces with four equivalent RbO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.95–3.10 Å. Both Rb–F bond lengths are 2.74 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with two equivalent KO5F2 pentagonal bipyramids, corners with four RbO5F2 pentagonal bipyramids, edges with two equivalent KO5F2 pentagonal bipyramids, edges with four RbO5F2 pentagonal bipyramids, faces with two equivalent RbO5F2 pentagonal bipyramids, and faces with two equivalent KO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.10 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Rb–F bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with six RbO5F2 pentagonal bipyramids, edges with six RbO5F2 pentagonal bipyramids, and faces with four equivalent KO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.94–3.10 Å. Both Rb–F bond lengths are 2.73 Å. K1+ is bonded to five O2- and two equivalent F1- atoms to form distorted KO5F2 pentagonal bipyramids that share corners with two equivalent KO5F2 pentagonal bipyramids, corners with four RbO5F2 pentagonal bipyramids, edges with two equivalent KO5F2 pentagonal bipyramids, edges with four RbO5F2 pentagonal bipyramids, and faces with four RbO5F2 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.13 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) K–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two equivalent K1+, and one C4+ atom. F1- is bonded to four Rb1+ and two equivalent K1+ atoms to form corner-sharing FK2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 22–24°.

36 MATERIALS SCIENCE↗