Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Pb”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.33–2.66 Å. The Pb–Cl bond length is 3.01 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.14–2.20 Å. The Pb–Cl bond length is 2.54 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.68 Å. Both Pb–Cl bond lengths are 3.27 Å. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.56 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.88 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.51 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.51 Å. The Pb–Cl bond length is 3.16 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.10 Å) and three longer (2.12 Å) Pb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Pb4 by Materials Project

Li17Pb4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Pb atoms. There are three shorter (2.91 Å) and three longer (3.06 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to six Li and four Pb atoms. All Li–Li bond lengths are 2.66 Å. There are three shorter (2.99 Å) and one longer (3.04 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Pb atoms. There are four shorter (2.86 Å) and one longer (2.87 Å) Li–Li bond lengths. There are a spread of Li–Pb bond distances ranging from 3.02–3.22 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.86 Å. There are one shorter (2.89 Å) and two longer (3.14 Å) Li–Pb bond lengths. In the fifth Li site, Li is bonded in a bent 150 degrees geometry to two Li and two Pb atoms. Both Li–Li bond lengths are 3.00 Å. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Pb bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Pb atoms. The Li–Li bond length is 2.84 Å. There are a spread of Li–Pb bond distances ranging from 2.89–3.04 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. There are three shorter (2.84 Å) and three longer (3.00 Å) Li–Li bond lengths. All Li–Pb bond lengths are 3.04 Å. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Li bond lengths are 2.58 Å. All Li–Pb bond lengths are 2.89 Å. In the ninth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. All Li–Li bond lengths are 2.86 Å. There are one shorter (2.95 Å) and three longer (3.16 Å) Li–Pb bond lengths. In the tenth Li site, Li is bonded in a distorted trigonal planar geometry to four Li and three Pb atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Li–Pb bond lengths. In the eleventh Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.88 Å. All Li–Pb bond lengths are 2.92 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. There are one shorter (2.92 Å) and two longer (3.05 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Pb atoms. All Li–Pb bond lengths are 3.03 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB10Pb4Cl2O19 by Materials Project

NaB10Pb4O19Cl2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. The Na–Cl bond length is 2.58 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the eighth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.84 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.77 Å. There are one shorter (2.95 Å) and one longer (2.99 Å) Pb–Cl bond lengths. In the third Pb site, Pb is bonded in a 7-coordinate geometry to five O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. There are one shorter (2.80 Å) and one longer (2.98 Å) Pb–Cl bond lengths. In the fourth Pb site, Pb is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Pb–O bond distances ranging from 2.49–2.60 Å. The Pb–Cl bond length is 2.81 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Pb, and one Cl atom. The O–Cl bond length is 2.32 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na, two B, and one Pb atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Na, two Pb, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb by Materials Project

PdPb crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.10 Å. There are a spread of Pd–Pb bond distances ranging from 2.90–3.16 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.16 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.11 Å. There are a spread of Pd–Pb bond distances ranging from 2.85–3.34 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are one shorter (2.86 Å) and one longer (2.89 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.88–3.33 Å. In the fifth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.88 Å. There are a spread of Pd–Pb bond distances ranging from 2.87–3.34 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 3.09 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. In the seventh Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. There are a spread of Pd–Pb bond distances ranging from 2.85–3.37 Å. In the eighth Pd site, Pd is bonded in a 10-coordinate geometry to three Pd and seven Pb atoms. The Pd–Pd bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.91–3.14 Å. There are eight inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the third Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the sixth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the seventh Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. In the eighth Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.11 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.99 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.83 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.07 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.92 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.50+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.08 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the fourth V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.12 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.85 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.94 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.93 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.79 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+2.50+, one H1+, and one Se+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6H2Pb4Se3O26 by Materials Project

V6Pb4H2Se3O26 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.03 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.12 Å. In the third V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.97 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.96 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Pb+2.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.50+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb+2.50+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb+2.50+, one H1+, and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb+2.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb+2.50+ and one Se+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb+2.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to one Pb+2.50+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Ni3Pb4 by Materials Project

La4Ni3Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.77–3.78 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and seven Pb atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) La–Ni bond lengths. There are a spread of La–Pb bond distances ranging from 3.29–4.07 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.69 Å) and one longer (2.86 Å) Ni–Pb bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.70 Å) and one longer (2.85 Å) Ni–Pb bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ni–Pb bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. The Pb–Pb bond length is 3.04 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four La and three Pb atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Pb–Pb bond lengths. In the third Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5BiPb4O15 by Materials Project

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6CuSi2(Pb5O17)2 by Materials Project

Cr6CuSi2(Pb5O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.38 Å. There are five inequivalent Pb+2.20+ sites. In the first Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.86 Å. In the second Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the third Pb+2.20+ site, Pb+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.65 Å. In the fourth Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. In the fifth Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Cu2+, and two Pb+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Pb+2.20+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.20+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two Pb+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Tl2Bi2Pb4O17 by Materials Project

Ba8Tl2Pb4Bi2O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Tl–O bond lengths are 2.46 Å. In the second Tl1+ site, Tl1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.29 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.49 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.40 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.50 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa4BiPb octahedra that share an edgeedge with one OBa4TlPb octahedra, an edgeedge with one OBa3TlPb square pyramid, and edges with two equivalent OBa2BiPb trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa4TlPb octahedra that share corners with two equivalent OBa2BiPb trigonal pyramids and an edgeedge with one OBa4BiPb octahedra. In the seventh O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa2BiPb trigonal pyramids that share corners with two equivalent OBa4TlPb octahedra and edges with two equivalent OBa4BiPb octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted corner-sharing OBa2BiPb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa3TlPb square pyramids that share a cornercorner with one OBa2BiPb trigonal pyramid and an edgeedge with one OBa4BiPb octahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Tl1+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb13(N2O13)2 by Materials Project

Pb13O14(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Pb13O14 cluster. In the Pb13O14 cluster, there are seven inequivalent Pb+2.46+ sites. In the first Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the second Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the third Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the fourth Pb+2.46+ site, Pb+2.46+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.47 Å. In the fifth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the sixth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the seventh Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the third O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.09 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.98 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.98 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Pb11O26 by Materials Project

Ta5Pb11O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–48°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Pb+2.55+ sites. In the first Pb+2.55+ site, Pb+2.55+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six TaO6 octahedra. There are two shorter (2.52 Å) and six longer (2.79 Å) Pb–O bond lengths. In the second Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.03 Å. In the third Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.06 Å. In the fourth Pb+2.55+ site, Pb+2.55+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.62 Å) and two longer (2.93 Å) Pb–O bond lengths. In the fifth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.18 Å) and four longer (2.19 Å) Pb–O bond lengths. In the sixth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.80+ and two Pb+2.55+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the ninth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12Br7ClO8 by Materials Project

Pb12O8Br7Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, four Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Br bond distances ranging from 3.19–3.77 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are one shorter (3.30 Å) and two longer (3.39 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.50 Å) and one longer (3.64 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.51 Å) and one longer (3.63 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. The Pb–Br bond length is 3.61 Å. Both Pb–Cl bond lengths are 3.48 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.50 Å) Pb–O bond lengths. There are two shorter (3.52 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.26 Å. There are one shorter (3.10 Å) and two longer (3.70 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.24 Å. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.67 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.06–3.67 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Br1- atoms. Both Pb–O bond lengths are 2.25 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Pb–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with two equivalent OPb4Br tetrahedra and edges with three OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ and one Br1- atom to form distorted OPb4Br tetrahedra that share corners with two equivalent OPb4 tetrahedra, edges with two OPb4 tetrahedra, and a faceface with one OPb4Br tetrahedra. The O–Br bond length is 3.54 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+, two equivalent O2-, one Br1-, and two equivalent Cl1- atoms. The Br–Br bond length is 3.93 Å. Both Br–Cl bond lengths are 3.90 Å. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ and one Br1- atom. Cl1- is bonded in a 3-coordinate geometry to five Pb2+ and two equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12BrCl7O8 by Materials Project

Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, one Br1-, and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. The Pb–Br bond length is 3.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, two equivalent Br1-, and two Cl1- atoms. Both Pb–O bond lengths are 2.31 Å. Both Pb–Br bond lengths are 3.37 Å. There are one shorter (3.02 Å) and one longer (3.20 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, one Br1-, and three Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. The Pb–Br bond length is 3.12 Å. There are one shorter (3.13 Å) and two longer (3.63 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.61 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.44 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. The Pb–Br bond length is 3.49 Å. Both Pb–Cl bond lengths are 3.44 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.44 Å) Pb–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five Pb2+ and one Cl1- atom. The Br–Cl bond length is 3.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb2+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb3O20 by Materials Project

B10Pb3O20 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.98 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.64 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Pb+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom.

36 MATERIALS SCIENCE↗