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DOE OSTI2020

Materials Data on Bi9I2 by Materials Project

Bi9I2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.08 Å) Bi–Bi bond lengths. There are one shorter (3.64 Å) and two longer (3.69 Å) Bi–I bond lengths. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.56 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to three Bi atoms. Both Bi–Bi bond lengths are 3.08 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. There are one shorter (3.11 Å) and one longer (3.54 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two shorter (3.08 Å) and one longer (3.60 Å) Bi–Bi bond lengths. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.11 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.11 Å. In the ninth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Bi–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9Rh2Br3 by Materials Project

Rh4Bi18BrRh2Bi9Br(Br)7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of fourteen hydrobromic acid molecules; one Rh2Bi9Br ribbon oriented in the (0, 1, 0) direction; and two Rh4Bi18Br ribbons oriented in the (0, 1, 0) direction. In the Rh2Bi9Br ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. In the fourth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. Br is bonded in a 1-coordinate geometry to one Bi atom. In each Rh4Bi18Br ribbon, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.90 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.81–2.92 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the third Bi site, Bi is bonded in a distorted single-bond geometry to one Rh atom. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the fifth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh atoms. In the seventh Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the eighth Bi site, Bi is bonded in a 6-coordinate geometry to two Rh atoms. In the ninth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the tenth Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the eleventh Bi site, Bi is bonded in a 2-coordinate geometry to two Rh atoms. In the twelfth Bi site, Bi is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rh and one Br atom. The Bi–Br bond length is 3.30 Å. Br is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4(BiO2)9 by Materials Project

Mg4(BiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.03 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.03 Å. In the third Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.77 Å. There are nine inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.37 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.30 Å. In the third Bi+3.11+ site, Bi+3.11+ 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 2.14–2.49 Å. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.85 Å. In the fifth Bi+3.11+ site, Bi+3.11+ 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 2.09–2.65 Å. In the sixth Bi+3.11+ site, Bi+3.11+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the seventh 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 2.11–2.70 Å. In the eighth Bi+3.11+ site, Bi+3.11+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.38 Å. In the ninth Bi+3.11+ site, Bi+3.11+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Bi+3.11+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Bi+3.11+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.11+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi+3.11+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Bi+3.11+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Bi+3.11+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Bi+3.11+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi+3.11+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Bi+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4I by Materials Project

Bi4I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one I atom. There are two shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.64 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.09 Å) Bi–Bi bond lengths. There are one shorter (3.62 Å) and two longer (3.70 Å) Bi–I bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.07–3.57 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. The Bi–Bi bond length is 3.55 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.12 Å. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. Both Bi–Bi bond lengths are 3.11 Å. There are one shorter (3.12 Å) and one longer (3.17 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.56 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag15Bi7I40 by Materials Project

Ag15Bi7I40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share corners with three AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with seven AgI6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the second Ag1+ site, Ag1+ is bonded to six I1- 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 2.98–3.26 Å. In the third Ag1+ site, Ag1+ is bonded to six I1- 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 2.94–3.30 Å. In the fourth Ag1+ site, Ag1+ is bonded to six I1- 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 2.97–3.26 Å. In the fifth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.29 Å. In the sixth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.12 Å. In the seventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.89–3.09 Å. In the ninth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.90–3.09 Å. In the tenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form edge-sharing AgI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.88–3.10 Å. In the eleventh Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Ag–I bond distances ranging from 2.89–3.32 Å. In the twelfth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ag–I bond distances ranging from 2.98–3.14 Å. In the thirteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ag–I bond distances ranging from 2.86–3.32 Å. In the fourteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ag–I bond distances ranging from 2.90–3.23 Å. In the fifteenth Ag1+ site, Ag1+ is bonded to six I1- atoms to form AgI6 octahedra that share a cornercorner with one BiI6 octahedra, corners with five AgI6 octahedra, and edges with ten AgI6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ag–I bond distances ranging from 2.92–3.19 Å. There are seven inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share a cornercorner with one AgI6 octahedra, edges with two equivalent BiI6 octahedra, and edges with four AgI6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–I bond distances ranging from 2.98–3.18 Å. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.88–3.28 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.02–3.27 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent AgI6 octahedra and edges with four BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.86–3.31 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.03–3.27 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.93–3.23 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to six I1- atoms to form BiI6 octahedra that share edges with two equivalent BiI6 octahedra and edges with four AgI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.95–3.21 Å. There are forty inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Ag1+ and one Bi+3.57+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+3.57+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the fifteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the sixteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the nineteenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twentieth I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-first I1- site, I1- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent Bi+3.57+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one Bi+3.57+ atom. In the twenty-fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twenty-sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the twenty-ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirtieth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-first I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-third I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the thirty-fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the thirty-sixth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the thirty-seventh I1- site, I1- is bonded in a rectangular see-saw-like geometry to four Ag1+ atoms. In the thirty-eighth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the thirty-ninth I1- site, I1- is bonded to six Ag1+ atoms to form IAg6 octahedra that share corners with two equivalent IAg6 octahedra, corners with two equivalent IAg5 square pyramids, edges with five IAg6 octahedra, and edges with five IAg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fortieth I1- site, I1- is bonded to five Ag1+ atoms to form IAg5 square pyramids that share corners with two equivalent IAg6 octahedra, a cornercorner with one IAg5 square pyramid, edges with five IAg6 octahedra, and edges with two equivalent IAg5 square pyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Br10O31 by Materials Project

Bi24O31Br10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.17 Å. There are a spread of Bi–Br bond distances ranging from 3.45–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.10 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.49–3.53 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. The Bi–Br bond length is 3.59 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.80 Å. There are one shorter (3.33 Å) and one longer (3.58 Å) Bi–Br bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.89 Å. There are one shorter (3.33 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are a spread of Bi–Br bond distances ranging from 3.48–3.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. There are a spread of Bi–Br bond distances ranging from 3.52–3.65 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.30–3.41 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.37–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are one shorter (3.39 Å) and one longer (3.40 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.39–3.64 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. There are a spread of Bi–Br bond distances ranging from 3.51–3.62 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.39 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.59 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.73 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. The Bi–Br bond length is 3.55 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. The Bi–Br bond length is 3.68 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.34 Å. There are a spread of Bi–Br bond distances ranging from 3.42–3.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and three Br1- atoms. There are one shorter (2.07 Å) and one longer (2.09 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.07–3.38 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and four Br1- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.17–3.56 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.65 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ and one Br1- atom. The O–Br bond length is 3.61 Å. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.41 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.52 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ and one Br1- atom to form a mixture of distorted edge and corner-sharing OBi4Br tetrahedra. The O–Br bond length is 3.68 Å. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.58 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to six Bi3+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to five Bi3+ atoms. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Bi3+ and three O2- atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the seventh Br1- site, Br1- is bonded in a 8-coordinate geometry to three Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a 9-coordinate geometry to eight Bi3+ and one O2- atom. In the ninth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8(Bi2O7)3 by Materials Project

Ba8(Bi2O7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight 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 2.72–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 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 2.79–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.28 Å. In the seventh 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 2.70–3.31 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ba–O bond distances ranging from 2.49–2.53 Å. There are seven inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–23°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Bi–O bond distances ranging from 2.06–2.23 Å. In the fourth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the fifth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the sixth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the seventh Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2(BiO2)21 by Materials Project

Na2(BiO2)21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Bi+3.90+ sites. In the first Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–52°. All Bi–O bond lengths are 2.16 Å. In the second Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the third Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the fifth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the sixth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are four shorter (2.22 Å) and two longer (2.23 Å) Bi–O bond lengths. In the seventh Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.68 Å. In the eighth Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share an edgeedge with one NaO8 hexagonal bipyramid, edges with two BiO8 hexagonal bipyramids, and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.77 Å. In the ninth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. In the tenth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Bi+3.90+ atoms to form corner-sharing ONaBi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(BiCl)4 by Materials Project

(Bi)4AlCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of twelve AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.19 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14SO24 by Materials Project

Bi14SO24 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi+3.57+ sites. In the first Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.26 Å) and two longer (2.86 Å) Bi–O bond lengths. In the second Bi+3.57+ site, Bi+3.57+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO5 square pyramids, a cornercorner with one SO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.86 Å. In the third Bi+3.57+ site, Bi+3.57+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the fourth Bi+3.57+ site, Bi+3.57+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.84 Å. In the fifth Bi+3.57+ site, Bi+3.57+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.74 Å. In the sixth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.84 Å. In the seventh Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Bi–O bond distances ranging from 2.15–2.73 Å. In the eighth Bi+3.57+ site, Bi+3.57+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two equivalent BiO5 square pyramids, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.14–2.74 Å. In the ninth Bi+3.57+ site, Bi+3.57+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All S–O bond lengths are 1.50 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the second O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the ninth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.57+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.57+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.57+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Bi+3.57+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Bi7(SO6)4 by Materials Project

K3Bi7(SO6)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.36 Å. There are eight inequivalent Bi+4.14+ sites. In the first Bi+4.14+ site, Bi+4.14+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.79 Å. In the second Bi+4.14+ site, Bi+4.14+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.60 Å. In the third Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.93 Å. In the fourth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.34 Å. In the fifth Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the sixth Bi+4.14+ site, Bi+4.14+ is bonded in a 8-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.44 Å. In the seventh Bi+4.14+ site, Bi+4.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.91 Å. In the eighth Bi+4.14+ site, Bi+4.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.36 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the third S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.52 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Bi+4.14+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+4.14+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form distorted OKBi3 tetrahedra that share corners with four OKBi3 tetrahedra and edges with four OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form distorted OBi4 tetrahedra that share corners with five OBi4 tetrahedra and edges with three OKBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one K1+ and three Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+4.14+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+4.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi+4.14+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi+4.14+, and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(BiCl)4 by Materials Project

(Bi)4GaCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of six Bi clusters and twelve GaCl4 clusters. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.19 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.09 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Bi–Bi bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. In each GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.20 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8AsAuCl9 by Materials Project

AuBi8AsCl9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8AsCl9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one As3- atom. There are two shorter (2.92 Å) and three longer (2.93 Å) Au–Bi bond lengths. The Au–As bond length is 2.58 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.34 Å) Bi–Cl bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Bi–Cl bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Bi–Cl bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one As3- and four Cl1- atoms. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.68–2.90 Å. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.70–2.86 Å. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Cl1- atom. The Bi–Cl bond length is 3.20 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.76 Å. There are a spread of Bi–Cl bond distances ranging from 2.67–2.93 Å. As3- is bonded in a distorted tetrahedral geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+1.62+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+1.62+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi+1.62+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.62+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi+1.62+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8SbAuBr9 by Materials Project

AuBi8SbBr9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8SbBr9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one Sb3- atom. There are one shorter (2.93 Å) and four longer (2.94 Å) Au–Bi bond lengths. The Au–Sb bond length is 2.72 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted square pyramidal geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.83–3.07 Å. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.95 Å. There are a spread of Bi–Br bond distances ranging from 2.86–3.01 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.42 Å. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.45 Å) and one longer (3.49 Å) Bi–Br bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. Both Bi–Br bond lengths are 3.42 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one Sb3- and four Br1- atoms. The Bi–Sb bond length is 2.94 Å. There are a spread of Bi–Br bond distances ranging from 2.84–3.03 Å. Sb3- is bonded in a distorted single-bond geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.62+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Br7 by Materials Project

Bi6Br7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are nine inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.39 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to three Br1- atoms. There are one shorter (3.43 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form distorted BiBr7 pentagonal bipyramids that share a cornercorner with one BiBr6 octahedra and edges with two equivalent BiBr7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–Br bond distances ranging from 2.78–3.29 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 1-coordinate geometry to one Br1- atom. The Bi–Br bond length is 3.24 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to seven Br1- atoms to form edge-sharing BiBr7 pentagonal bipyramids. There are a spread of Bi–Br bond distances ranging from 2.76–3.13 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to six Br1- atoms to form BiBr6 octahedra that share a cornercorner with one BiBr7 pentagonal bipyramid and an edgeedge with one BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.78–3.06 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to one Br1- atom. The Bi–Br bond length is 3.42 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Bi–Br bond lengths. In the ninth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted L-shaped geometry to two equivalent Br1- atoms. Both Bi–Br bond lengths are 3.62 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to four Bi+1.17+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.17+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two Bi+1.17+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+1.17+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi+1.17+ atom. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one Bi+1.17+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi3Te4 by Materials Project

(InBi2Te3)2InBi5Te6 is MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one InBi2Te3 sheet oriented in the (0, 0, 1) direction and one InBi5Te6 sheet oriented in the (0, 0, 1) direction. In the InBi2Te3 sheet, there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–Te bond distances ranging from 2.95–3.29 Å. In the second In1+ site, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–Te bond distances ranging from 2.95–3.29 Å. There are four inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.61 Å. In the second Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.57 Å) and one longer (3.61 Å) Bi–Te bond lengths. In the third Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three InTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Te bond distances ranging from 3.11–3.30 Å. In the fourth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three InTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Te bond distances ranging from 3.12–3.29 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three In1+ and three Bi+2.33+ atoms to form TeIn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeIn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to three In1+ and three Bi+2.33+ atoms to form TeIn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeIn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In1+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In1+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the InBi5Te6 sheet, In1+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent InTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of In–Te bond distances ranging from 2.97–3.30 Å. There are five inequivalent Bi+2.33+ sites. In the first Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.06–3.32 Å. In the second Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.58 Å) and one longer (3.60 Å) Bi–Te bond lengths. In the third Bi+2.33+ site, Bi+2.33+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (3.57 Å) and one longer (3.61 Å) Bi–Te bond lengths. In the fourth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent InTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Te bond distances ranging from 3.11–3.25 Å. In the fifth Bi+2.33+ site, Bi+2.33+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent InTe6 octahedra, an edgeedge with one InTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.11–3.31 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one In1+ and five Bi+2.33+ atoms to form TeInBi5 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second Te2- site, Te2- is bonded to two equivalent In1+ and four Bi+2.33+ atoms to form TeIn2Bi4 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent In1+ and one Bi+2.33+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Bi+2.33+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the sixth Te2- site, Te2- is bonded to six Bi+2.33+ atoms to form TeBi6 octahedra that share corners with three equivalent TeIn2Bi4 octahedra and edges with nine TeInBi5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC3O10 by Materials Project

(C3BiO7)2(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one C3BiO7 framework. In the C3BiO7 framework, there are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.78 Å. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the ninth O site, O is bonded in a single-bond geometry to one Bi atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the eighteenth O site, O is bonded in a single-bond geometry to one C and one Bi atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one C and one Bi atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one Bi atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one C and two Bi atoms. In the twenty-eighth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(PO4)6 by Materials Project

Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.60+ sites. In the first Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the second Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.86 Å. In the third Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the fourth Bi+3.60+ site, Bi+3.60+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. In the fifth Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. 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 distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom.

36 MATERIALS SCIENCE↗