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DOE OSTI2020

Materials Data on Rb2PbO3 by Materials Project

Rb2PbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.19 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PbO3 by Materials Project

Rb2PbO3 is Krennerite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.23 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing ORb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 37–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PbO2 by Materials Project

Rb2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.10 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.84 Å) and one longer (2.86 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.84–3.09 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form edge-sharing RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.88–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form distorted ORb5Pb octahedra that share corners with three equivalent ORb5Pb octahedra, a cornercorner with one ORb3Pb2 trigonal bipyramid, edges with seven ORb5Pb octahedra, and an edgeedge with one ORb3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 13–18°. In the second O2- site, O2- is bonded to four Rb1+ and two equivalent Pb2+ atoms to form distorted ORb4Pb2 octahedra that share corners with three equivalent ORb3Pb2 trigonal bipyramids and edges with eight ORb5Pb octahedra. In the third O2- site, O2- is bonded to five Rb1+ and one Pb2+ atom to form distorted ORb5Pb octahedra that share corners with three equivalent ORb5Pb octahedra, edges with four ORb5Pb octahedra, and edges with three equivalent ORb3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–18°. In the fourth O2- site, O2- is bonded to three Rb1+ and two equivalent Pb2+ atoms to form distorted ORb3Pb2 trigonal bipyramids that share corners with four ORb5Pb octahedra, edges with four ORb5Pb octahedra, and an edgeedge with one ORb3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pb4O7 by Materials Project

Rb2Pb4O7 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 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.21 Å. There are four inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.31 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.32 Å. In the third Pb3+ site, Pb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the fourth Pb3+ site, Pb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Rb1+ and three Pb3+ atoms to form distorted ORb2Pb3 trigonal bipyramids that share edges with three equivalent ORb3Pb2 square pyramids, an edgeedge with one ORb2Pb2 tetrahedra, and edges with four ORb2Pb3 trigonal bipyramids. In the second O2- site, O2- is bonded to two Rb1+ and three Pb3+ atoms to form distorted ORb2Pb3 trigonal bipyramids that share corners with four equivalent ORb3Pb2 square pyramids, corners with two equivalent ORb2Pb2 tetrahedra, an edgeedge with one ORb3Pb2 square pyramid, and edges with four ORb2Pb3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Rb1+ and two Pb3+ atoms to form distorted ORb3Pb2 square pyramids that share a cornercorner with one ORb2Pb2 tetrahedra, corners with four equivalent ORb2Pb3 trigonal bipyramids, an edgeedge with one ORb3Pb2 square pyramid, an edgeedge with one ORb2Pb2 tetrahedra, and edges with four ORb2Pb3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Pb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb3+ atoms. In the seventh O2- site, O2- is bonded to two Rb1+ and two Pb3+ atoms to form distorted ORb2Pb2 tetrahedra that share a cornercorner with one ORb3Pb2 square pyramid, corners with two equivalent ORb2Pb3 trigonal bipyramids, an edgeedge with one ORb3Pb2 square pyramid, and an edgeedge with one ORb2Pb3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4PbO4 by Materials Project

Rb4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 four equivalent PbO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.84 Å. In the second Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three equivalent PbO4 tetrahedra, corners with two equivalent RbO4 trigonal pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.10 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 2.90–3.36 Å. In the fourth 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 2.95–3.16 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.11–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing ORb5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4PbO4 by Materials Project

Rb4PbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 trigonal pyramids that share corners with two equivalent RbO5 square pyramids, corners with four equivalent PbO4 tetrahedra, corners with four equivalent RbO5 trigonal bipyramids, an edgeedge with one RbO5 trigonal bipyramid, and edges with two equivalent RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.80–2.88 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share corners with three equivalent PbO4 tetrahedra, a cornercorner with one RbO5 trigonal bipyramid, corners with two equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.71–3.19 Å. In the fourth Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share a cornercorner with one RbO5 square pyramid, corners with three equivalent PbO4 tetrahedra, corners with four equivalent RbO4 trigonal pyramids, edges with two equivalent RbO5 square pyramids, an edgeedge with one PbO4 tetrahedra, an edgeedge with one RbO5 trigonal bipyramid, and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.92–3.09 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with three equivalent RbO5 square pyramids, corners with three equivalent RbO5 trigonal bipyramids, corners with four equivalent RbO4 trigonal pyramids, an edgeedge with one RbO5 square pyramid, and an edgeedge with one RbO5 trigonal bipyramid. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Pb4+ atom. In the third O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form distorted edge-sharing ORb5Pb octahedra. In the fourth O2- site, O2- is bonded to five Rb1+ and one Pb4+ atom to form edge-sharing ORb5Pb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pb2O3 by Materials Project

Rb2Pb2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.03 Å) and three longer (3.14 Å) Rb–O bond lengths. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.21 Å. O2- is bonded to four equivalent Rb1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ORb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 50–61°.

36 MATERIALS SCIENCE↗