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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↗
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↗