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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiPbF5 by Materials Project

PbBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.03 Å. Bi3+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.91 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Pb2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PbF8 by Materials Project

PbBi2F8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Pb–F bond lengths are 2.60 Å. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.62 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FBi2Pb2 tetrahedra. In the second F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing FBi4 tetrahedra. In the third F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPb2F7 by Materials Project

Pb2BiF7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–3.08 Å. Bi3+ is bonded to twelve F1- atoms to form distorted BiF12 cuboctahedra that share corners with four equivalent BiF12 cuboctahedra, corners with sixteen equivalent FBi2Pb2F2 tetrahedra, edges with eight equivalent FBi2Pb2F2 tetrahedra, and faces with four equivalent BiF12 cuboctahedra. There are eight shorter (2.56 Å) and four longer (2.87 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Pb2+, two equivalent Bi3+, and two equivalent F1- atoms to form FBi2Pb2F2 tetrahedra that share corners with four equivalent BiF12 cuboctahedra, corners with twelve FPb4 tetrahedra, edges with two equivalent BiF12 cuboctahedra, edges with seven FPb4 tetrahedra, and faces with five equivalent FBi2Pb2F2 tetrahedra. Both F–F bond lengths are 2.56 Å. In the third F1- site, F1- is bonded in a 12-coordinate geometry to two equivalent Pb2+, four equivalent Bi3+, and eight equivalent F1- atoms.

36 MATERIALS SCIENCE↗