Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “BI3”

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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi7(S3Cl)3 by Materials Project

Bi7(S3Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- and one Cl1- atom to form distorted BiS5Cl octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent BiS2Cl2 trigonal pyramids, and edges with two equivalent BiS5Cl octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–S bond distances ranging from 2.55–2.92 Å. The Bi–Cl bond length is 3.29 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.68–3.26 Å. The Bi–Cl bond length is 2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.56–2.97 Å. The Bi–Cl bond length is 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two equivalent Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.90 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS5Cl octahedra and edges with two equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–S bond distances ranging from 2.74–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.38 Å. Both Bi–Cl bond lengths are 3.51 Å. In the seventh Bi3+ site, Bi3+ is bonded to two S2- and two equivalent Cl1- atoms to form BiS2Cl2 trigonal pyramids that share corners with two equivalent BiS5Cl octahedra and corners with two equivalent BiS2Cl2 trigonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.57 Å) and one longer (2.63 Å) Bi–S bond lengths. Both Bi–Cl bond lengths are 2.80 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form SBi4 trigonal pyramids that share a cornercorner with one SBi5 square pyramid and corners with two equivalent SBi4 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Bi3+ atoms. In the fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 trigonal pyramid and edges with two equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(O9F)3 by Materials Project

Bi19(O9F)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.51 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. There are one shorter (2.89 Å) and one longer (2.92 Å) Bi–F bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.49 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Bi–F bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi6B3O14 by Materials Project

LiB3Bi6O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. There are three inequivalent B3+ sites. In the first 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 1.38–1.40 Å. In the second 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 1.38–1.40 Å. In the third 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 1.38–1.41 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.37–2.57 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 2.27–2.76 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 2.31–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.32–2.59 Å. In the fifth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.68 Å. In the sixth 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 2.31–2.50 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one B3+, and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Bi4(PbO9)2 by Materials Project

Pb2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.52 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.51 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.26 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.26 Å. There are four inequivalent Bi3+ sites. In the first 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 2.26–2.79 Å. In the second 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 2.24–2.80 Å. In the third 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 2.23–2.70 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 2.23–2.76 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ti5(Bi2O9)2 by Materials Project

Ba2Bi4Ti5O18 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight BaO12 cuboctahedra and faces with four TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.05 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.60 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.57 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six TiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. There are four inequivalent Bi3+ sites. In the first 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 2.24–2.75 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 2.25–2.77 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.09 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two Ti4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Ti4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nb6Bi5O24 by Materials Project

Na3Nb6Bi5O24 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.77 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.74 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Nb–O bond distances ranging from 1.89–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Nb–O bond distances ranging from 1.90–2.24 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Nb–O bond distances ranging from 1.90–2.26 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–31°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.47 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two Nb5+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nb5+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBiO3 by Materials Project

BiMnO3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.91 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.38 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 2.28–2.61 Å. In the fifth 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 2.25–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to two Mn3+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Mn3+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OMn2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Mn3+ and two Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Mn3+ and two Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2TeIClO8 by Materials Project

Bi2Te(IO3)O5Cl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.29–2.66 Å. The Bi–Cl bond length is 2.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.83 Å. There are one shorter (2.80 Å) and one longer (3.39 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.25–2.76 Å. The Bi–Cl bond length is 3.21 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. The I–Cl bond length is 3.01 Å. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi3+ and one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi11Se18 by Materials Project

Cs3Bi11Se18 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.25 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Se bond distances ranging from 2.80–3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.07 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Bi–Se bond distances ranging from 2.73–3.32 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.87–3.15 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–Se bond distances ranging from 2.82–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Se bond distances ranging from 2.88–3.12 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Bi–Se bond distances ranging from 2.70–3.45 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and two Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted edge-sharing SeCs2Bi3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share edges with three SeCs2Bi4 octahedra and an edgeedge with one SeCs2Bi3 square pyramid. In the seventh Se2- site, Se2- is bonded to six Bi3+ atoms to form edge-sharing SeBi6 octahedra. In the eighth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share edges with five SeCs2Bi4 octahedra and an edgeedge with one SeCs2Bi3 square pyramid. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the twelfth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Cs1+ and five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Se3(BrO7)2 by Materials Project

Bi6(SeO3)3O5Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Bi6Se3O14 framework. In the Bi6Se3O14 framework, there are six inequivalent Bi3+ sites. In the first 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 2.22–3.09 Å. In the second 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 2.22–2.84 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.47 Å. In the sixth 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 2.17–2.95 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ and one Se atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Se atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi6Se13 by Materials Project

Sr4Bi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form SrSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Sr–Se bond distances ranging from 3.04–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.40 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.47 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.81–3.17 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.76–3.32 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one SrSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent SrSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.77–3.24 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.83–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.75–3.57 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SrSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Bi–Se bond distances ranging from 2.90–3.03 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with four SeSr4Bi square pyramids, corners with two equivalent SeSr2Bi3 trigonal bipyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with four SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with four SeSr4Bi square pyramids, corners with three equivalent SeSr2Bi3 trigonal bipyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with six SeSr4Bi square pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with four SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form distorted SeSrBi5 octahedra that share corners with three SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with four equivalent SeSrBi5 octahedra, edges with four SeSr2Bi3 square pyramids, and edges with three equivalent SeSr2Bi3 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to four Sr2+ and one Bi3+ atom to form distorted SeSr4Bi square pyramids that share corners with three SeSrBi5 octahedra, corners with six SeSr2Bi3 square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with five SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–47°. In the eighth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with three SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three equivalent SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–41°. In the ninth Se2- site, Se2- is bonded to two equivalent Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 square pyramids that share corners with four SeSr4Bi square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, corners with four equivalent SeSrBi3 trigonal pyramids, edges with two equivalent SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSrBi3 trigonal pyramid. In the tenth Se2- site, Se2- is bonded to one Sr2+ and three equivalent Bi3+ atoms to form distorted SeSrBi3 trigonal pyramids that share a cornercorner with one SeSrBi5 octahedra, corners with eight SeSr4Bi square pyramids, corners with two equivalent SeSrBi3 trigonal pyramids, an edgeedge with one SeSr2Bi3 square pyramid, and edges with two equivalent SeSrBi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the eleventh Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, a cornercorner with one SeSr2Bi3 trigonal bipyramid, edges with five SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and edges with two equivalent SeSr2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded to one Sr2+ and five Bi3+ atoms to form SeSrBi5 octahedra that share corners with two equivalent SeSrBi5 octahedra, a cornercorner with one SeSr4Bi square pyramid, corners with two equivalent SeSr2Bi3 trigonal bipyramids, a cornercorner with one SeSrBi3 trigonal pyramid, edges with seven SeSrBi5 octahedra, edges with four SeSr4Bi square pyramids, and an edgeedge with one SeSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the thirteenth Se2- site, Se2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted SeSr2Bi3 trigonal bipyramids that share corners with three SeSrBi5 octahedra, corners with five SeSr2Bi3 square pyramids, corners with three SeSr2Bi3 trigonal bipyramids, edges with three SeSrBi5 octahedra, and edges with four SeSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 7–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi6PbSe13 by Materials Project

Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.65 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Pb–Se bond distances ranging from 3.07–3.14 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one PbSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.78–3.21 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–Se bond distances ranging from 2.92–3.04 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.76–3.31 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.12 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share corners with two equivalent SeBi5Pb octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with five SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with five SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, and edges with two equivalent SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–43°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2BiPb2 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom to form distorted SeBa2BiPb2 square pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with two equivalent SeBa4Bi square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, edges with four SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, corners with four equivalent SeBi3Pb trigonal pyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, edges with two equivalent SeBa2Bi3 trigonal bipyramids, and an edgeedge with one SeBi3Pb trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to one Pb2+ and five Bi3+ atoms to form SeBi5Pb octahedra that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2BiPb2 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, a cornercorner with one SeBi3Pb trigonal pyramid, edges with seven SeBaBi5 octahedra, edges with two equivalent SeBa2BiPb2 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eleventh Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2BiPb2 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–43°. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with four SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, corners with three equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the thirteenth Se2- site, Se2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted SeBi3Pb trigonal pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with six SeBa2BiPb2 square pyramids, corners with three equivalent SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBa2Bi3 square pyramid, and edges with two equivalent SeBi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.

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 Ti3Fe(BiO3)5 by Materials Project

Bi5Ti3FeO15 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are five inequivalent Bi3+ sites. In the first 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 2.22–2.62 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 2.22–2.60 Å. In the third 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 2.31–2.55 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 2.28–2.56 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Bi3+ atoms to form distorted corner-sharing OTiFeBi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Fe3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Fe6Bi7PbO24 by Materials Project

Sr4Fe6PbBi7O24 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.86 Å) Sr–O bond lengths. There are six inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one BiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Fe–O bond distances ranging from 1.95–2.29 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one PbO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are five shorter (1.95 Å) and one longer (2.29 Å) Fe–O bond lengths. In the third Fe+2.83+ site, Fe+2.83+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.95 Å. In the fourth Fe+2.83+ site, Fe+2.83+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.95 Å. In the fifth Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. In the sixth Fe+2.83+ site, Fe+2.83+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PbO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are one shorter (2.51 Å) and five longer (2.73 Å) Pb–O bond lengths. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent PbO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.32–2.73 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Bi–O bond distances ranging from 2.06–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.75 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.75 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.74 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.74 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two Fe+2.83+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Fe+2.83+ atoms. In the third O2- site, O2- is bonded to five Bi3+ atoms to form distorted OBi5 square pyramids that share a cornercorner with one OSr4FeBi octahedra, corners with four equivalent OBi5 square pyramids, and edges with eight OSrBi4Pb octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Sr2+, one Pb2+, and four equivalent Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSr4FePb octahedra, edges with four OSrBi3Pb2 octahedra, and edges with four equivalent OBi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form distorted OSrBi3Pb2 octahedra that share corners with four equivalent OSrBi3Pb2 octahedra, edges with ten OSrBi4Pb octahedra, and edges with two equivalent OBi5 square pyramids. The corner-sharing octahedra tilt angles range from 10–12°. The O–Sr bond length is 2.44 Å. The O–Bi bond length is 2.90 Å. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form distorted OSrBi3Pb2 octahedra that share corners with four equivalent OSrBi3Pb2 octahedra, edges with ten OSrBi4Pb octahedra, and edges with two equivalent OBi5 square pyramids. The corner-sharing octahedra tilt angles range from 10–12°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.83+ and four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Fe+2.83+ and four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.83+ and four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.83+ and four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe+2.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+, one Fe+2.83+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with four equivalent OSr4FeBi octahedra, a cornercorner with one OBi5 square pyramid, and edges with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+, one Fe+2.83+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSr4FeBi octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Bi3+ atom. The O–Bi bond length is 2.06 Å. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Te2Br4O17 by Materials Project

Bi10Te2O17Br4 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Bi10Te2O17Br4 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.83 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.40 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Br bond lengths are 3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.39 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Te–O bond lengths. All Te–Br bond lengths are 3.51 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Bi3+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Co(BiO3)5 by Materials Project

Fe4Co(BiO3)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.03 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.07 Å. Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.76–2.05 Å. There are five inequivalent Bi3+ sites. In the first 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 2.23–2.94 Å. In the second 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 2.19–3.05 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 2.23–2.92 Å. In the fourth 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 2.24–2.93 Å. In the fifth 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 2.24–2.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co3+ and two Bi3+ atoms to form distorted OCo2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFeCoBi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OCo2Bi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to one Fe3+, one Co3+, and two equivalent Bi3+ atoms to form distorted OFeCoBi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form distorted OFe2Bi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OFe2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OFe2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Fe3+, one Co3+, and two equivalent Bi3+ atoms to form distorted OFeCoBi2 tetrahedra that share corners with four OFeCoBi2 tetrahedra and edges with four OCo2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Co3+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6O5F8 by Materials Project

Bi6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.36 Å. There are a spread of Bi–F bond distances ranging from 2.60–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.63 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.19–2.65 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.47 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.60 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. There are a spread of Bi–F bond distances ranging from 2.24–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are two shorter (2.31 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.35–2.91 Å. In the sixth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗