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Materials Data on Rb2In4O7 by Materials Project

Rb2In4O7 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.11 Å) and three longer (3.31 Å) Rb–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.06 Å) and three longer (2.10 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO4 tetrahedra and edges with three equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Rb3InO3 by Materials Project

Rb3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with four equivalent InO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.23 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.43 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one InO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.08–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb3InO3 by Materials Project

Rb3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.20 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one In3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on RbInO3 by Materials Project

RbInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Rb–O bond lengths are 3.08 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. O is bonded to four equivalent Rb and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing ORb4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗