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DOE OSTI2020

Materials Data on RbMgCO3F by Materials Project

RbMgCO3F crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to ten O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.23 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Rb–F bond lengths. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.03 Å) and two longer (2.23 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Rb1+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent Mg2+, and one C4+ atom. F1- is bonded in a linear geometry to three equivalent Rb1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TeH6(ClO2)3 by Materials Project

Rb3H6Te(O2Cl)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 3.04 Å. There are two shorter (3.25 Å) and one longer (3.28 Å) Rb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg3Zn2(Si2O5)6 by Materials Project

RbNaMg3Zn2(Si2O5)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.12 Å) and six longer (3.13 Å) Rb–O bond lengths. Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Na–O bond lengths are 2.42 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ZnO4 tetrahedra, and edges with two equivalent MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three ZnO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.14 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.96 Å) and two longer (1.98 Å) Mg–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. 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 MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. 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 a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. 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 a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PrH8N5O19 by Materials Project

Rb2PrN5H8O19 crystallizes in the monoclinic Cc 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.12 Å. In the second 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 2.83–3.33 Å. Pr3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Pr–O bond distances ranging from 2.57–2.75 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Rb1+, one Pr3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pr3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa7(CuO7)3 by Materials Project

RbTa7(CuO7)3 crystallizes in the orthorhombic Amm2 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 ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.22–3.54 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with twelve TaO6 octahedra. There are a spread of Rb–O bond distances ranging from 3.19–3.48 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Ta–O bond distances ranging from 1.92–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of Ta–O bond distances ranging from 1.90–2.15 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.11 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Cu–O bond lengths. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.17 Å) Cu–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ta5+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3MnBr5 by Materials Project

Rb3MnBr5 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 distorted q6 geometry to ten Br1- atoms. There are two shorter (3.86 Å) and eight longer (3.92 Å) Rb–Br bond lengths. 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 3.41–3.77 Å. Mn2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Mn–Br bond lengths are 2.48 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to six Rb1+ atoms to form corner-sharing BrRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBeN3 by Materials Project

RbBeN3 crystallizes in the orthorhombic Pbca 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 N1- atoms. There are a spread of Rb–N bond distances ranging from 2.94–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 2.88–3.49 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a 1-coordinate geometry to three N1- atoms. There are a spread of Be–N bond distances ranging from 1.48–1.74 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to two Rb1+ and one Be2+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one N1- atom. The N–N bond length is 1.17 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to two Rb1+, one Be2+, and one N1- atom. In the fifth N1- site, N1- is bonded in a single-bond geometry to three Rb1+ and one Be2+ atom. In the sixth N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiFe(MoO4)3 by Materials Project

Rb2LiFe(MoO4)3 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 in a 1-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.46 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSn2(PO4)3 by Materials Project

RbSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.83 Å) and six longer (3.33 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are six shorter (2.99 Å) and six longer (3.42 Å) Rb–O bond lengths. 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 three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. All Sn–O bond lengths are 2.07 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and edges with two RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 31–46°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti2(PO4)3 by Materials Project

Rb2Ti2(PO4)3 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.26 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.00 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.03 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ti+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2Mn3P4ClO14 by Materials Project

RbNa2Mn3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.44 Å. Both Rb–Cl bond lengths are 3.52 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. The Mn–Cl bond length is 2.96 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted MnCl2O4 octahedra that share corners with two equivalent MnCl2O4 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and two longer (2.33 Å) Mn–O bond lengths. There are one shorter (2.60 Å) and one longer (2.71 Å) Mn–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnCl2O4 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFe3P3(O4F3)2 by Materials Project

RbFe3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are two shorter (3.03 Å) and two longer (3.11 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 3.03–3.38 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with four equivalent PO3F tetrahedra, and faces with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.16 Å) and two longer (2.20 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with three FeO4F2 octahedra, corners with four PO3F tetrahedra, and a faceface with one FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. There are one shorter (2.11 Å) and one longer (2.28 Å) Fe–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with five FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 38°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NiAs2 by Materials Project

Rb2NiAs2 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 6-coordinate geometry to six equivalent As2- atoms. There are four shorter (3.63 Å) and two longer (3.64 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.50 Å) and four longer (3.81 Å) Rb–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.38 Å. As2- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PrF6 by Materials Project

Rb3PrF6 crystallizes in the tetragonal I4/mmm 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 four equivalent F1- atoms. All Rb–F bond lengths are 2.84 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.55 Å. Pr3+ is bonded in an octahedral geometry to six F1- atoms. All Pr–F bond lengths are 2.32 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Pr3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiMn3F12 by Materials Project

Rb2LiMn3F12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.97–3.34 Å. In the second 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 2.97–3.47 Å. Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.74 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.86–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.16 Å. In the fourth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Mn–F bond distances ranging from 1.85–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–F bond distances ranging from 1.86–2.12 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+, one Li1+, and one Mn3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Mn3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mg2(SO4)3 by Materials Project

Rb2Mg2(SO4)3 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.50 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Mg2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mg2+, and one S6+ atom.

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DOE OSTI2020

Materials Data on RbH4CN3 by Materials Project

RbCN3H4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RbCN3H4 sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Rb–N bond lengths are 3.14 Å. Both Rb–H bond lengths are 2.95 Å. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2Mo(OF)3 by Materials Project

Rb2KMoO3F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve equivalent RbO6F6 cuboctahedra, faces with six equivalent RbO6F6 cuboctahedra, faces with four equivalent KO3F3 octahedra, and faces with four equivalent MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.10–3.49 Å. There are a spread of Rb–F bond distances ranging from 3.19–3.27 Å. K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.68 Å) and one longer (2.72 Å) K–O bond lengths. There are one shorter (2.54 Å) and two longer (2.55 Å) K–F bond lengths. Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six equivalent KO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is one shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. There are two shorter (2.03 Å) and one longer (2.24 Å) Mo–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom.

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