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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

AlphaFold and Structural Mass Spectrometry Enable Interrogations on the Intrinsically Disordered Regions in Cyanobacterial Light-harvesting Complex Phycobilisome

Intrinsically disordered proteins/regions (IDPRs) are a very large and functionally important class of proteins that participate in weak multivalent interactions in protein complexes. They are recalcitrant for interrogations using X-ray crystallography and cryo-EM. The IDPRs observed at the interface of the photosynthetic pigment protein complexes (PPCs) remain much less clear, e.g., the major cyanobacterial light-harvesting complex (PBS) contains an unstructured PB-loop insertion in the phycocyanobilin domain (PB domain) of ApcE (the largest polypeptide in PBS). Here, a joint platform is built to probe such structural domains. This platform is characterized by two-round progressive justifications of in silico models by using the structural mass spectrometry data. First, the AlphaFold-generated 3D structure of the PB domain (containing PB-loop) was justified in the context of PBS. Second, docking the AlphaFold-generated ApcG (a ligand) into the first-step justified structure (a receptor). The final ligand-receptor complex was then subjected to a second-round justification, again, by using unequivocal isotopically-encoded cross-links identified in LC-MS/MS. This work reveals a full-length PB-loop structure modelled in the PBS basal cylinder, free from any spatial conflicts against the other subunits in PBS. The structure of PB domain highlights the close associations of the intrinsically disordered PB-loop with its binding partners in PBS, including ApcG, another IDPR. The PB-loop region involved in the binding of photosystem II (PSII) is also discussed in the context of excitation energy transfer regulation. Finally, this work calls attention to the highly disordered, yet interrogatable interface between the light-harvesting antenna complexes and the reaction centers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on RbPb by Materials Project

RbPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.02–4.08 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.92–4.06 Å. Pb is bonded in a 10-coordinate geometry to seven Rb and three equivalent Pb atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPb by Materials Project

KPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of K–Pb bond distances ranging from 3.87–3.94 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of K–Pb bond distances ranging from 3.76–3.89 Å. Pb is bonded in a 10-coordinate geometry to seven K and three equivalent Pb atoms. There are one shorter (3.16 Å) and two longer (3.18 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb4S13 by Materials Project

Pb4Sb6S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.55 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.49 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.27 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.05 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.92 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–3.12 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.01 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.91 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share edges with two equivalent SbS6 octahedra and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.58–3.16 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.31 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the thirteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the twenty-second S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fifth S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPb by Materials Project

NaPb crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.47–3.67 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Na–Pb bond distances ranging from 3.41–3.52 Å. Pb is bonded in a 10-coordinate geometry to seven Na and three equivalent Pb atoms. There are one shorter (3.19 Å) and two longer (3.22 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Pb4F17 by Materials Project

Er3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.34 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.48 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.32 Å. In the fifth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.53 Å. In the sixth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.22–2.64 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.81 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.91 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.69–2.80 Å. In the second F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FErPb3 tetrahedra. In the fourth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FEr2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the seventh F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FEr2Pb2 tetrahedra. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FErPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the thirteenth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3 tetrahedra and edges with four FErPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3F tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Er3+ atoms. In the twentieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FEr2Pb2 tetrahedra, edges with five FErPb3 tetrahedra, and faces with three FErPb3F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the twenty-third F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Er3+ and one Pb2+ atom. In the twenty-eighth F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form distorted FEr2Pb2 tetrahedra that share corners with ten FErPb3F tetrahedra and edges with four FErPb3 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FEr2Pb2 tetrahedra, and faces with three FErPb3F tetrahedra. In the thirtieth F1- site, F1- is bonded to one Er3+, three Pb2+, and one F1- atom to form distorted FErPb3F tetrahedra that share corners with nine FErPb3 tetrahedra, edges with five FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3 tetrahedra and edges with five FErPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Er3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FEr2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to one Er3+ and three Pb2+ atoms to form distorted FErPb3 tetrahedra that share corners with eleven FErPb3F tetrahedra and edges with five FEr2Pb2 tetrahedra. In the thirty-fourth F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FEr2Pb2 tetrahedra, edges with six FErPb3F tetrahedra, and faces with three FErPb3F tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pb4F17 by Materials Project

Y3Pb4F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.24–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.36 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Y–F bond distances ranging from 2.25–2.49 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.89 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.89 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.78 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.97 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–3.15 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.68–2.80 Å. In the second F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form distorted FPb4F tetrahedra that share corners with ten FY2Pb2 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the fourth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FY2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FYPb3 tetrahedra. In the sixth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FPb4F tetrahedra. In the ninth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FY2Pb2 tetrahedra. In the tenth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FYPb3 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3 tetrahedra and edges with four FYPb3F tetrahedra. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FPb4F tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the twentieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FY2Pb2 tetrahedra, edges with five FYPb3 tetrahedra, and faces with three FPb4F tetrahedra. In the twenty-first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the twenty-third F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Y3+ and one Pb2+ atom. In the twenty-sixth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra. In the twenty-seventh F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form distorted FY2Pb2 tetrahedra that share corners with ten FYPb3F tetrahedra and edges with four FYPb3 tetrahedra. In the twenty-eighth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FY2Pb2 tetrahedra, and faces with three FYPb3F tetrahedra. In the twenty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Y3+ and two Pb2+ atoms. In the thirtieth F1- site, F1- is bonded to one Y3+, three Pb2+, and one F1- atom to form distorted FYPb3F tetrahedra that share corners with nine FYPb3 tetrahedra, edges with five FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-first F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3 tetrahedra and edges with five FYPb3F tetrahedra. In the thirty-second F1- site, F1- is bonded to two Y3+ and two Pb2+ atoms to form a mixture of distorted edge and corner-sharing FY2Pb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Pb2+ and one F1- atom to form FPb4F tetrahedra that share corners with ten FYPb3 tetrahedra, edges with six FYPb3F tetrahedra, and faces with three FYPb3F tetrahedra. In the thirty-fourth F1- site, F1- is bonded to one Y3+ and three Pb2+ atoms to form distorted FYPb3 tetrahedra that share corners with eleven FYPb3F tetrahedra and edges with five FY2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(PbO2)2 by Materials Project

Pb2SiO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.75 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.92 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.90 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.73 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.95 Å. In the seventh 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 2.23–2.35 Å. In the eighth 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 2.23–2.35 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb4(BrO)4 by Materials Project

Pb4Si(OBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.03–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 2.99–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.40 Å) and one longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Br bond distances ranging from 3.08–3.56 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are a spread of Pb–Br bond distances ranging from 3.12–3.49 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Si4+, and two equivalent Br1- atoms. There are one shorter (3.52 Å) and one longer (3.59 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Pb2+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPb6ClO7 by Materials Project

LaPb6O7Cl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LaPb6O7Cl sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.21 Å) and three longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing PbCl2O3 square pyramids. There are one shorter (2.27 Å) and two longer (2.34 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.69 Å. Both Pb–Cl bond lengths are 3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form distorted OLaPb3 tetrahedra that share corners with six OLaPb3 tetrahedra and edges with three OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OLaPb3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb4(ClO)4 by Materials Project

Pb4Si(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.84–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.90–3.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3Pb5ClO12 by Materials Project

Pb5(AsO4)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.24 Å. There are one shorter (3.18 Å) and one longer (3.27 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.23 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.21 Å. There are one shorter (3.17 Å) and one longer (3.25 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.02 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb2S5 by Materials Project

Pb2As2S5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.65 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.40 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.71 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.18 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.70 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.70 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.72–3.50 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.63 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.37 Å. In the third As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.39 Å. In the fourth As3+ site, As3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.15 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.24–3.01 Å. In the sixth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.42 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.40 Å. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.36 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two As3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As3+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As3+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As3+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pb2+ and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and two As3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the second Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the fourth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.83 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.89 Å. In the sixth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the seventh Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPb8F19 by Materials Project

NdPb8F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.34–2.80 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–3.10 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.56–2.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.66 Å. In the seventh Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.51–2.59 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to four Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the tenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the thirteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra. In the fourteenth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Nd3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Nd3+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.19–2.31 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fourth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. In the sixth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.77 Å. In the seventh Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.95 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.84 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VBi(PbO3)2 by Materials Project

Pb2BiVO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PbO5 square pyramid. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.00 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.85 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.18 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.24 Å. In the sixth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.67 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three PbO5 square pyramids and corners with two equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.78 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsHPb4(ClO)4 by Materials Project

Pb4AsH(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.87–3.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.58 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.53 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.67 Å. There are a spread of Pb–Cl bond distances ranging from 3.20–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.50 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.86 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+, one As3+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗