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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Pb2O3 by Materials Project

K2Pb2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.86 Å) and three longer (3.02 Å) K–O bond lengths. Pb2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. O2- is bonded to four equivalent K1+ and two equivalent Pb2+ atoms to form a mixture of distorted face, edge, and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 45–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4PbO4 by Materials Project

K4PbO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with three equivalent KO5 square pyramids, corners with three equivalent PbO4 tetrahedra, corners with two equivalent KO4 trigonal pyramids, edges with three equivalent KO5 square pyramids, an edgeedge with one PbO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–2.88 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 square pyramids that share a cornercorner with one PbO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, corners with two equivalent KO4 trigonal pyramids, edges with two equivalent KO5 square pyramids, edges with two equivalent PbO4 tetrahedra, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–2.98 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent KO5 square pyramids, corners with four equivalent PbO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.67–2.72 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share a cornercorner with one KO5 square pyramid, corners with three equivalent KO5 trigonal bipyramids, corners with four equivalent KO4 trigonal pyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO5 trigonal bipyramid. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 15–18°. In the second O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–28°. In the third O2- site, O2- is bonded to five K1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 8–28°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four K1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO3 by Materials Project

K2PbO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.11 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 K1+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pb2 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 K1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO3 by Materials Project

K2PbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.14 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 K1+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Pb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Pb2O5 by Materials Project

K6Pb2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with two equivalent KO4 trigonal pyramids, an edgeedge with one KO5 square pyramid, and edges with two equivalent KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.70–3.09 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share corners with two equivalent KO5 square pyramids, edges with two equivalent KO5 square pyramids, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.63–2.91 Å. In the third K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.77 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.85 Å. In the fifth K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.83 Å. In the sixth K1+ site, K1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.72 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.19 Å) and one longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.18 Å) and one longer (2.31 Å) Pb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form distorted OK5Pb octahedra that share corners with four OK4Pb2 octahedra and edges with seven OK5Pb octahedra. The corner-sharing octahedra tilt angles range from 12–26°. In the fourth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share a cornercorner with one OK5Pb octahedra and edges with eight OK4Pb2 octahedra. The corner-sharing octahedral tilt angles are 18°. In the fifth O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with four OK5Pb octahedra and edges with seven OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 8–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO2 by Materials Project

K2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.70 Å. In the second K1+ site, K1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.92 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–2.86 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.70–2.90 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 2.14–2.31 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 2.15–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two equivalent Pb2+ atoms to form OK4Pb2 octahedra that share corners with three equivalent OK3Pb2 trigonal bipyramids and edges with eight OK4Pb2 octahedra. In the second O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, edges with four OK4Pb2 octahedra, and edges with three equivalent OK3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–16°. In the third O2- site, O2- is bonded to five K1+ and one Pb2+ atom to form OK5Pb octahedra that share corners with three equivalent OK5Pb octahedra, a cornercorner with one OK3Pb2 trigonal bipyramid, edges with seven OK4Pb2 octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–16°. In the fourth O2- site, O2- is bonded to three K1+ and two equivalent Pb2+ atoms to form distorted OK3Pb2 trigonal bipyramids that share corners with four OK4Pb2 octahedra, edges with four OK5Pb octahedra, and an edgeedge with one OK3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO3 by Materials Project

K2PbO3 is beta Sn-derived structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.63 Å) and four longer (2.89 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share edges with six equivalent PbO6 octahedra. All K–O bond lengths are 2.68 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share edges with three equivalent KO6 octahedra and edges with three equivalent PbO6 octahedra. All Pb–O bond lengths are 2.28 Å. O2- is bonded to four K1+ and two equivalent Pb4+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗