Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi”

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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(Bi19O30)2 by Materials Project

Bi38ZnO60 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve BiO5 square pyramids. There are three shorter (2.03 Å) and one longer (2.05 Å) Zn–O bond lengths. There are fourteen inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.67 Å. In the second Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the third Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the fourth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the fifth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the sixth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventh Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.05 Å) Bi–O bond lengths. In the eighth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one ZnO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.66 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the fourteenth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.04 Å) and one longer (2.05 Å) Bi–O bond lengths. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded to one Zn and three Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the thirteenth O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms. In the twenty-first O site, O is bonded to four Bi atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-second O site, O is bonded to four Bi atoms to form corner-sharing OBi4 tetrahedra. In the twenty-third O site, O is bonded to one Zn and three equivalent Bi atoms to form corner-sharing OZnBi3 tetrahedra. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12O16F5 by Materials Project

Bi12O16F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.74 Å) and one longer (2.91 Å) Bi–F bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.61 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are one shorter (2.52 Å) and one longer (2.79 Å) Bi–F bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.73 Å) and one longer (2.77 Å) Bi–F bond lengths. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.84 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.81 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Bi–F bond lengths. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.55 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.41 Å. There are one shorter (2.49 Å) and one longer (2.80 Å) Bi–F bond lengths. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.61 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.75 Å) and one longer (2.94 Å) Bi–F bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi+3.08+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the third F1- site, F1- is bonded in a square co-planar geometry to four Bi+3.08+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3In2Bi3 by Materials Project

Na3In2Bi3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.54 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to four In and five Bi atoms. There are two shorter (3.52 Å) and two longer (3.79 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.45 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.33–3.51 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.42–3.47 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.51 Å) and two longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.41–3.49 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to four In and five Bi atoms. There are two shorter (3.56 Å) and two longer (3.58 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.35–3.42 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.60 Å. There are a spread of Na–Bi bond distances ranging from 3.26–3.48 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to two equivalent In and five Bi atoms. Both Na–In bond lengths are 3.59 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.44 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.62 Å. There are a spread of Na–Bi bond distances ranging from 3.41–3.48 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.43 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.56 Å. There are a spread of Na–Bi bond distances ranging from 3.37–3.47 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.04–3.11 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.10 Å. In the third In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.06 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.16 Å. In the sixth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.29 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.08 Å. In the eighth In site, In is bonded in a 8-coordinate geometry to four Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.27 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the fourth Bi site, Bi is bonded to five Na and two equivalent In atoms to form distorted face-sharing BiNa5In2 pentagonal bipyramids. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to five Na and three In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to five Na and four In atoms. In the tenth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the eleventh Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms. In the twelfth Bi site, Bi is bonded in a 7-coordinate geometry to five Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6(BiSe2)13 by Materials Project

Ba6(BiSe2)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 3.28–3.46 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 3.27–3.58 Å. In the third 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 3.32–3.52 Å. In the fourth 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 3.28–3.59 Å. In the fifth 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 3.33–3.65 Å. In the sixth 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 3.32–3.60 Å. There are thirteen inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.61–3.47 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi+3.08+ site, Bi+3.08+ 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 2.76–3.25 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.22 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–Se bond distances ranging from 2.90–3.11 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the seventh Bi+3.08+ site, Bi+3.08+ 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 2.84–3.11 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.81–3.13 Å. In the ninth Bi+3.08+ site, Bi+3.08+ 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 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.48 Å. In the tenth Bi+3.08+ site, Bi+3.08+ 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 2°. There are a spread of Bi–Se bond distances ranging from 2.76–3.47 Å. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.65–3.54 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ 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 2.85–3.18 Å. In the thirteenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are three shorter (2.95 Å) and three longer (3.00 Å) Bi–Se bond lengths. There are twenty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with five SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with four SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–44°. In the second Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with seven SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with three SeBi5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the third Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–42°. In the eighth Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–46°. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with three SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the fourteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form SeBa2Bi3 square pyramids that share corners with five SeBi5 square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with four SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to six Bi+3.08+ atoms to form SeBi6 octahedra that share corners with two equivalent SeBaBi5 octahedra, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixteenth Se2- site, Se2- is bonded to five Bi+3.08+ atoms to form SeBi5 square pyramids that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the seventeenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form distorted SeBaBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighteenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with three SeBi5 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the nineteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with four SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-second Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2Bi3 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6P2O15 by Materials Project

Bi6P2O15 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Bi6P2O15 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 1.99–2.65 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.15 Å) Bi–O bond lengths. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.00–2.81 Å. In the fourth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 1.96–2.61 Å. In the fifth Bi+3.33+ site, Bi+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.83–2.33 Å. In the sixth Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.05–2.55 Å. In the seventh Bi+3.33+ site, Bi+3.33+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 1.92–2.86 Å. In the eighth Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 1.84–2.59 Å. In the ninth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 1.90–2.88 Å. In the tenth Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 1.85–2.98 Å. In the eleventh Bi+3.33+ site, Bi+3.33+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.24 Å) Bi–O bond lengths. In the twelfth Bi+3.33+ site, Bi+3.33+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.84 Å) and one longer (2.21 Å) Bi–O bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.87 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.91 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.29–1.89 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.73 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Bi+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three Bi+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Bi+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to three Bi+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one BiO4 tetrahedra and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.07–2.33 Å. In the second Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.50 Å. In the third Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.81 Å. In the fifth Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one BiO4 tetrahedra and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.06–2.31 Å. In the seventh Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the eighth Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.22 Å. In the ninth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.23 Å. In the tenth Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.45 Å. In the eleventh Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO4 tetrahedra and edges with five BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. In the twelfth Bi site, Bi is bonded to four O atoms to form corner-sharing BiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Bi–O bond distances ranging from 2.11–2.42 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Bi atoms. In the second O site, O is bonded in a water-like geometry to two Bi atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Bi atoms. In the fourth O site, O is bonded in a water-like geometry to two Bi atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6AgBi12PbS22 by Materials Project

AgCu6PbBi12S22 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.95 Å) Ag–S bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with five BiS6 octahedra, corners with four BiS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with three BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Cu–S bond distances ranging from 2.23–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–3.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with four BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–81°. There are a spread of Cu–S bond distances ranging from 2.25–2.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.22 Å. There are twelve inequivalent Bi+2.92+ sites. In the first Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.24 Å. In the second Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. In the third Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.68 Å) and two longer (3.09 Å) Bi–S bond lengths. In the fourth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.67–3.17 Å. In the fifth Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.41 Å. In the sixth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with eight BiS6 octahedra, and an edgeedge with one CuS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.64–3.08 Å. In the seventh Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.72–3.13 Å. In the eighth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three CuS4 trigonal pyramids, edges with five BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.77–2.96 Å. In the ninth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with nine BiS6 octahedra, an edgeedge with one BiS5 square pyramid, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–S bond distances ranging from 2.76–3.07 Å. In the tenth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three CuS4 trigonal pyramids, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the eleventh Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.09 Å. In the twelfth Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.10 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+ and three Bi+2.92+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi+2.92+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi+2.92+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifth S2- site, S2- is bonded to one Cu1+ and three Bi+2.92+ atoms to form distorted SCuBi3 tetrahedra that share corners with two equivalent SBi5 square pyramids, corners with two equivalent SCuBi3 tetrahedra, and edges with three equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.92+ atoms. In the eighth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.92+ atoms to form distorted SCu2Bi4 octahedra that share a cornercorner with one SBi5Pb octahedra and edges with six SCu2Bi4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth S2- site, S2- is bonded to six Bi+2.92+ atoms to form SBi6 octahedra that share corners with two equivalent SCuBi5 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.92+ atoms. In the twelfth S2- site, S2- is bonded to five Bi+2.92+ atoms to form distorted SBi5 square pyramids that share corners with two equivalent SCuBi3 tetrahedra, edges with four equivalent SBi5 square pyramids, and edges with three equivalent SCuBi3 tetrahedra. In the thirteenth S2- site, S2- is bonded to one Cu1+ and five Bi+2.92+ atoms to form SCuBi5 octahedra that share corners with two equivalent SBi6 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SBi5Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one Cu1+, and two equivalent Bi+2.92+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and two equivalent Bi+2.92+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+ and five Bi+2.92+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.92+ atoms. In the nineteenth S2- site, S2- is bonded to one Pb2+ and five Bi+2.92+ atoms to form SBi5Pb octahedra that share a cornercorner with one SCu2Bi4 octahedra and edges with six SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 6°. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and four Bi+2.92+ atoms. In the twenty-first S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Bi5O13 by Materials Project

Ba5Bi5O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first 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 2.74–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.47 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.48 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.48 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.47 Å. In the ninth 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 2.74–3.26 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. There are ten inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the third Bi+3.20+ site, Bi+3.20+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.38 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the sixth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the seventh Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Bi–O bond distances ranging from 2.11–2.34 Å. In the eighth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of Bi–O bond distances ranging from 2.12–2.34 Å. In the ninth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.43 Å. In the tenth Bi+3.20+ site, Bi+3.20+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.34 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form distorted OBa4Bi2 octahedra that share corners with three OBa4Bi2 octahedra and a cornercorner with one OBa2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–7°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form distorted corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the tenth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Bi+3.20+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–69°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twentieth O2- site, O2- is bonded to two Ba2+ and two Bi+3.20+ atoms to form distorted corner-sharing OBa2Bi2 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+3.20+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two Bi+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Mn2Bi9)2 by Materials Project

Ca21Mn4Bi18 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to one Mn and seven Bi atoms. The Ca–Mn bond length is 3.39 Å. There are a spread of Ca–Bi bond distances ranging from 3.13–3.71 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.52 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to two Mn and seven Bi atoms. There are one shorter (3.46 Å) and one longer (3.47 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.71 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.50 Å. In the seventh Ca site, Ca is bonded to six Bi atoms to form distorted edge-sharing CaBi6 octahedra. There are a spread of Ca–Bi bond distances ranging from 3.20–3.46 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.12–3.62 Å. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.14–3.77 Å. In the tenth Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.17–3.46 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.59 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. All Mn–Bi bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (2.87 Å) and two longer (2.90 Å) Mn–Bi bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.83 Å) and two longer (2.96 Å) Mn–Bi bond lengths. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to two equivalent Ca and four Bi atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Mn–Bi bond lengths. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to eight Ca and one Bi atom. The Bi–Bi bond length is 3.11 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two Mn atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Ca and one Mn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca and two Bi atoms. There are one shorter (3.13 Å) and one longer (3.48 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms. In the eighth Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to seven Ca, two Mn, and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9I)3 by Materials Project

Bi19S27I3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.19 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.20 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.20 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.56 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.90–2.93 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Bi–I bond lengths. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. There are one shorter (3.62 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.98 Å. There are one shorter (3.62 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.99 Å. There are one shorter (3.61 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.98 Å. There are one shorter (3.61 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, a cornercorner with one SBi4 tetrahedra, and an edgeedge with one SBi5 square pyramid. In the sixth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with four SBi4 tetrahedra, and an edgeedge with one SBi4 tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with three SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and an edgeedge with one SBi4 tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the nineteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twentieth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with three SBi5 square pyramids. In the twenty-third S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with two SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9Br)3 by Materials Project

Bi19S27Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.94 Å. Both Bi–Br bond lengths are 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.95 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the sixteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the eighteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.92 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.87–2.94 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.48 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.15 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.47 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-seventh S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra, and edges with two SBi4 tetrahedra. In the thirty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Bi2O3)7 by Materials Project

Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third 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 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 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 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K11(In2Bi3)3 by Materials Project

K11In6Bi9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.72–3.95 Å. There are a spread of K–Bi bond distances ranging from 3.71–3.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.78 Å) and one longer (3.93 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.59–3.94 Å. In the third K site, K is bonded in a 8-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (3.98 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.70–4.07 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to one In and five Bi atoms. The K–In bond length is 3.62 Å. There are a spread of K–Bi bond distances ranging from 3.71–4.09 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.89 Å) and one longer (3.90 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–3.84 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to three In and six Bi atoms. There are a spread of K–In bond distances ranging from 3.73–3.96 Å. There are a spread of K–Bi bond distances ranging from 3.66–4.03 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to one In and four Bi atoms. The K–In bond length is 3.76 Å. There are a spread of K–Bi bond distances ranging from 3.81–3.94 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to two In and five Bi atoms. There are one shorter (3.84 Å) and one longer (4.02 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.63–4.18 Å. In the ninth K site, K is bonded in a 7-coordinate geometry to two In and six Bi atoms. There are one shorter (3.76 Å) and one longer (4.04 Å) K–In bond lengths. There are a spread of K–Bi bond distances ranging from 3.66–4.05 Å. In the tenth K site, K is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of K–Bi bond distances ranging from 3.54–3.68 Å. In the eleventh K site, K is bonded in a 8-coordinate geometry to two equivalent In and six Bi atoms. Both K–In bond lengths are 3.85 Å. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. In the twelfth K site, K is bonded in a 8-coordinate geometry to four In and four Bi atoms. There are two shorter (3.67 Å) and two longer (3.89 Å) K–In bond lengths. There are two shorter (3.78 Å) and two longer (3.80 Å) K–Bi bond lengths. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to five K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.01–3.14 Å. In the second In site, In is bonded in a 9-coordinate geometry to four K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.00–3.19 Å. In the third In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.95 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.11 Å. In the fourth In site, In is bonded in a 5-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.09 Å. In the fifth In site, In is bonded in a 7-coordinate geometry to three K, one In, and three Bi atoms. The In–In bond length is 2.98 Å. There are a spread of In–Bi bond distances ranging from 3.06–3.14 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to three K and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.97–3.16 Å. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five K and two In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two In atoms. In the seventh Bi site, Bi is bonded in a 9-coordinate geometry to six K and three In atoms. In the eighth Bi site, Bi is bonded in a 10-coordinate geometry to seven K and three In atoms. In the ninth Bi site, Bi is bonded in a 10-coordinate geometry to eight K and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi11PO20 by Materials Project

Bi11PO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Bi+3.18+ sites. In the first Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the second Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the third Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the fourth Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.72 Å. In the fifth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.89 Å. In the sixth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the seventh Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.35 Å. In the eighth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the ninth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. In the tenth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. In the eleventh Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.18+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi+3.18+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.18+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.18+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi+3.18+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.18+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.18+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.18+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.18+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi+3.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6Bi9O26 by Materials Project

Si6Bi9O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BiO7 pentagonal bipyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.82 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.88 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the sixth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.89 Å. In the seventh Bi+3.11+ site, Bi+3.11+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with four BiO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.81 Å. In the eighth Bi+3.11+ site, Bi+3.11+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with four BiO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.81 Å. In the ninth Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.11+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.11+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13(BiI4)14 by Materials Project

Ag13(BiI4)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.43 Å. In the second Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.96–3.39 Å. In the third Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.96–3.38 Å. In the fourth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.01–3.35 Å. In the fifth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.00–3.36 Å. In the sixth Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.01–3.35 Å. In the seventh Ag site, Ag is bonded to six I atoms to form AgI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Ag–I bond distances ranging from 3.02–3.35 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with two equivalent BiI6 octahedra. There are two shorter (3.10 Å) and four longer (3.14 Å) Bi–I bond lengths. In the second Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with three AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.01–3.22 Å. In the third Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.11–3.15 Å. In the fifth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.10–3.15 Å. In the sixth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.11–3.14 Å. In the seventh Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.10–3.17 Å. In the eighth Bi site, Bi is bonded to six I atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are two shorter (3.11 Å) and four longer (3.14 Å) Bi–I bond lengths. There are twenty-eight inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to one Ag and one Bi atom. In the second I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the third I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fourth I site, I is bonded in an L-shaped geometry to two Bi atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the tenth I site, I is bonded in a water-like geometry to one Ag and one Bi atom. In the eleventh I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twelfth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the nineteenth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twentieth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-first I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-second I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-third I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-fourth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-fifth I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-sixth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom. In the twenty-seventh I site, I is bonded in a distorted T-shaped geometry to one Ag and two Bi atoms. In the twenty-eighth I site, I is bonded in a distorted T-shaped geometry to two Ag and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtI12)3 by Materials Project

Bi20(PtI12)3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Bi20(PtI12)3 cluster. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.76–2.78 Å. There are ten inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are two shorter (3.11 Å) and two longer (3.28 Å) Bi–I bond lengths. In the third Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.42 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.04–3.40 Å. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.27 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.23 Å. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.05–3.21 Å. In the eighth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the ninth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.41 Å. In the tenth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.26 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the sixteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pd8 by Materials Project

Pd8Bi3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.12 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.08 Å. There are a spread of Pd–Bi bond distances ranging from 2.82–3.21 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.17 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.75–2.91 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.10 Å. There are a spread of Pd–Bi bond distances ranging from 2.76–2.91 Å. In the sixth Pd site, Pd is bonded in a 4-coordinate geometry to five Pd and four Bi atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.14 Å. There are a spread of Pd–Bi bond distances ranging from 2.75–2.90 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and five Bi atoms. There are one shorter (2.86 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.88–3.31 Å. In the eighth Pd site, Pd is bonded in a 3-coordinate geometry to eight Pd and five Bi atoms. There are two shorter (2.89 Å) and one longer (3.41 Å) Pd–Pd bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.86–3.40 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.91 Å. There are one shorter (2.81 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the tenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.91 Å) Pd–Bi bond lengths. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Bi atoms. There are three shorter (2.87 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are three shorter (2.84 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the thirteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. The Pd–Pd bond length is 2.93 Å. There are one shorter (2.83 Å) and three longer (2.90 Å) Pd–Bi bond lengths. In the fourteenth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Bi atoms. There are one shorter (2.75 Å) and three longer (2.93 Å) Pd–Bi bond lengths. In the fifteenth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.86 Å) Pd–Bi bond lengths. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and four Bi atoms. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form distorted face-sharing BiPd12 cuboctahedra. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Bi site, Bi is bonded in a distorted q6 geometry to ten Pd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms. In the sixth Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Bi site, Bi is bonded in a distorted body-centered cubic geometry to eleven Pd atoms.

36 MATERIALS SCIENCE↗