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DOE OSTI2020

Materials Data on RbNaMg14O15 by Materials Project

RbNaMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.52–2.72 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with three MgO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.17–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with five MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Mg–O bond distances ranging from 2.02–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.01 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 1.97–2.34 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.32 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with three MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with four ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with four ONa2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–46°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with seven ONaMg5 octahedra, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mg2+ atoms to form distorted ONa2Mg3 trigonal bipyramids that share corners with two equivalent ONaMg5 octahedra, corners with four ORb2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. In the seventh O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ONa2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with six ONaMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 12–82°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three ORb2Mg3 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and three Mg2+ atoms to form distorted ORbNaMg3 trigonal bipyramids that share corners with three ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–59°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one ORbNaMg3 trigonal bipyramid, edges with six ONaMg5 octahedra, edges with three OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and five longer (2.42 Å) Rb–O bond lengths. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.19 Å) and four longer (2.22 Å) Na–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.93–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (1.94 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.06–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.23 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.14–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 1.96–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- 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 square pyramids. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.16–2.28 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the eleventh O2- site, O2- is bonded to six Mg2+ 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 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg6O7 by Materials Project

RbNaMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.73 Å) and one longer (2.98 Å) Rb–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–O bond distances ranging from 2.12–2.44 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent NaO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.13 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and four equivalent Mg2+ atoms to form ONaMg4 square pyramids that share a cornercorner with one ORbNaMg4 octahedra, corners with four equivalent ONaMg4 square pyramids, corners with four equivalent ORb2Mg3 trigonal bipyramids, and edges with four equivalent ONa2Mg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Rb1+, one Na1+, and four equivalent Mg2+ atoms to form distorted ORbNaMg4 octahedra that share corners with four equivalent ORbNaMg4 octahedra, a cornercorner with one ONaMg4 square pyramid, corners with four equivalent ORb2Mg3 trigonal bipyramids, edges with four equivalent ONa2Mg4 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids and edges with eight ORbNaMg4 octahedra. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and four Mg2+ atoms to form ONa2Mg4 octahedra that share corners with four equivalent ONa2Mg4 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbNaMg4 octahedra, and edges with four ONaMg4 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the fifth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with three ORbNaMg4 octahedra, corners with two equivalent ONaMg4 square pyramids, corners with four equivalent ORb2Mg3 trigonal bipyramids, and edges with four equivalent ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.50 Å) Rb–O bond lengths. Na1+ is bonded to six O2- atoms to form NaO6 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 0–3°. There are a spread of Na–O bond distances ranging from 2.11–2.31 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- 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 0–3°. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent 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 octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 1.96–2.27 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 1.94–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 1.90–2.15 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- 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 octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mg–O bond distances ranging from 1.91–2.14 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- 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 an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with eight ORbMg5 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–85°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and four Mg2+ atoms to form ORbNaMg4 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–16°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg6O7 by Materials Project

RbNaMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.67 Å) and one longer (3.30 Å) Rb–O bond lengths. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.18 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.13 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 four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.54 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are one shorter (2.09 Å) and four longer (2.13 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids and edges with eight ORbMg5 octahedra. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with four equivalent OMg5 square pyramids, and edges with four equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with four equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Na1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with six ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 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 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Rb–O bond distances ranging from 2.38–2.46 Å. Na1+ is bonded to six O2- atoms to form NaO6 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 Na–O bond distances ranging from 2.22–2.32 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent NaO6 octahedra, corners with three MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Mg–O bond distances ranging from 1.92–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.94–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent 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 2.02–2.25 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.97–2.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- 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 ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.26 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one NaO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- 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 2–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine 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 3–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one RbO6 octahedra, edges with nine 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 2–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.44 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the eleventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the thirteenth O2- site, O2- is bonded to six Mg2+ 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 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°.

36 MATERIALS SCIENCE↗