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Materials Data on RbAs by Materials Project

RbAs is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Rb–As bond distances ranging from 3.47–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five As1- atoms. There are a spread of Rb–As bond distances ranging from 3.44–3.64 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent As1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent As1- atoms.

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Materials Data on Rb2GeS3 by Materials Project

Rb2GeS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with three equivalent GeS4 tetrahedra, edges with four equivalent RbS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.36–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.99 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent RbS7 pentagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.18–2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 7–75°. In the second S2- site, S2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 7–75°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Ge4+ atoms.

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Materials Data on Rb2SiS3 by Materials Project

Rb2SiS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.91 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with three equivalent SiS4 tetrahedra, edges with four equivalent RbS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.34–3.59 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three equivalent RbS7 pentagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.09–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Si4+ atoms. In the second S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°. In the third S2- site, S2- is bonded to five Rb1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SRb5Si octahedra. The corner-sharing octahedra tilt angles range from 4–80°.

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Materials Data on Rb3Na(RuO4)2 by Materials Project

Rb3Na(RuO4)2 crystallizes in the trigonal P-3m1 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 ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.29 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent RuO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (3.13 Å) and six longer (3.58 Å) Rb–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Na–O bond lengths are 2.46 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.77 Å) and three longer (1.81 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and one Ru6+ atom.

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Materials Data on Rb3SiF7 by Materials Project

Rb3SiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.07 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent SiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are two shorter (2.95 Å) and four longer (3.09 Å) Rb–F bond lengths. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Si4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the third F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Si4+ atom.

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Materials Data on Rb3TiF7 by Materials Project

Rb3TiF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent TiF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (3.02 Å) and four longer (3.11 Å) Rb–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ti–F bond lengths are 1.89 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ti4+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ti4+ atom.

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Materials Data on Rb2As2Pt by Materials Project

Rb2PtAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.55 Å) and four longer (3.75 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.51 Å) and four longer (3.89 Å) Rb–As bond lengths. Pt4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pt–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pt4+, and one As3- atom. The As–As bond length is 2.46 Å.

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Materials Data on Rb2Be3Cd2F12 by Materials Project

Rb2Be3Cd2F12 crystallizes in the cubic P2_13 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 nine F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.35 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CdF6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There is three shorter (1.56 Å) and one longer (1.57 Å) Be–F bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. All Cd–F bond lengths are 2.26 Å. In the second Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Cd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Be2+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Cd2+ atom.

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Materials Data on Rb3NaBe2F8 by Materials Project

Rb3NaBe2F8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.73–3.14 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share edges with six equivalent RbF12 cuboctahedra, edges with six equivalent BeF4 tetrahedra, and faces with two equivalent NaF6 octahedra. There are six shorter (3.06 Å) and six longer (3.39 Å) Rb–F bond lengths. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent BeF4 tetrahedra and faces with two equivalent RbF12 cuboctahedra. All Na–F bond lengths are 2.35 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with three equivalent NaF6 octahedra and edges with three equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.59 Å) Be–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+, one Na1+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Be2+ atom.

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Materials Data on Rb2GeF6 by Materials Project

Rb2GeF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent GeF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Rb–F bond distances ranging from 3.06–3.29 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent GeF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.11 Å. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom.

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Materials Data on Rb2Te by Materials Project

Rb2Te is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five equivalent Te2- atoms to form distorted RbTe5 square pyramids that share corners with eight equivalent RbTe5 square pyramids, corners with eight equivalent RbTe4 tetrahedra, edges with six equivalent RbTe5 square pyramids, and edges with six equivalent RbTe4 tetrahedra. There are a spread of Rb–Te bond distances ranging from 3.78–4.23 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent Te2- atoms to form RbTe4 tetrahedra that share corners with eight equivalent RbTe5 square pyramids, corners with eight equivalent RbTe4 tetrahedra, edges with six equivalent RbTe5 square pyramids, and edges with two equivalent RbTe4 tetrahedra. There are a spread of Rb–Te bond distances ranging from 3.60–3.69 Å. Te2- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.

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Materials Data on RbAlF4 by Materials Project

RbAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.85 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Al3+ atom.

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Materials Data on Rb2LiAsO4 by Materials Project

Rb2LiAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two 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 2.91–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.08 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one As5+ atom.

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Materials Data on Rb2LiGaF6 by Materials Project

Rb2LiGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Rb–F bond distances ranging from 2.92–3.16 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Rb–F bond distances ranging from 2.99–3.06 Å. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.07 Å) and three longer (2.21 Å) Li–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Ga–F bond lengths are 1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Ga–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one Li1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ga3+ atom.

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Materials Data on Rb4Tc6S13 by Materials Project

Rb4Tc6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–4.05 Å. There are three inequivalent Tc+3.67+ sites. In the first Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.52 Å. In the second Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.40–2.50 Å. In the third Tc+3.67+ site, Tc+3.67+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one SRb2TcS tetrahedra and edges with four TcS5 square pyramids. There are a spread of Tc–S bond distances ranging from 2.39–2.46 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Tc+3.67+ atoms. In the second S2- site, S2- is bonded to two Rb1+, one Tc+3.67+, and one S2- atom to form distorted SRb2TcS tetrahedra that share a cornercorner with one TcS5 square pyramid. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Tc+3.67+, and one S2- atom. The S–S bond length is 2.12 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Tc+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Tc+3.67+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Tc+3.67+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Tc+3.67+ atoms.

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Materials Data on Rb2Cu2Si8O19 by Materials Project

Rb2Cu2Si8O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 3.05–3.17 Å. In the second 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 3.07–3.39 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms.

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DOE OSTI2020

Materials Data on RbSnAsO5 by Materials Project

RbSnAsO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.60 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 2.86–3.42 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 2.01–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Sn4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2As3 by Materials Project

Rb2As3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight As+0.67- atoms to form a mixture of face, edge, and corner-sharing RbAs8 hexagonal bipyramids. There are four shorter (3.72 Å) and four longer (3.77 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten As+0.67- atoms. There are six shorter (3.63 Å) and four longer (3.75 Å) Rb–As bond lengths. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Rb1+ and two As+0.67- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent As+0.67- atoms.

36 MATERIALS SCIENCE↗