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DOE OSTI2020

Materials Data on GaBi25O39 by Materials Project

Bi25GaO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BiO5 square pyramids. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ 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 2.10–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 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 2.13–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the sixth Bi3+ site, Bi3+ 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 2.10–2.45 Å. In the seventh 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 2.10–2.68 Å. In the eighth 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 2.12–2.65 Å. In the ninth 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 2.12–2.62 Å. In the tenth 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 2.11–2.62 Å. In the eleventh 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 2.12–2.61 Å. In the twelfth Bi3+ site, Bi3+ 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 GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.61 Å. In the thirteenth 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 2.12–2.68 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth Bi3+ site, Bi3+ 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 2.10–2.38 Å. In the sixteenth 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 2.11–2.68 Å. In the seventeenth 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 2.14–2.63 Å. In the eighteenth 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 2.10–2.73 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the twentieth 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 2.11–2.58 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. 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 3-coordinate geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three 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 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24B2O39 by Materials Project

Bi24B2O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.51–1.54 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.50–1.56 Å. There are twenty-four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.06 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.24 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.07 Å. In the eighth 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 2.12–3.05 Å. In the ninth 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 2.11–2.82 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.12 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.07 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.05 Å. In the fourteenth 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 2.12–3.05 Å. In the fifteenth 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 2.12–2.72 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.60 Å. In the seventeenth 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 2.12–2.75 Å. In the eighteenth 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 2.10–3.03 Å. In the nineteenth 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 2.11–2.73 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.39 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.08 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.89 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to four 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 distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(P2O9)3 by Materials Project

Bi8(P2O9)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.02 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 2.11–3.01 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.92 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.99 Å. In the eighth 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 2.16–2.56 Å. In the ninth 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 2.10–2.60 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.97 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. In the fourteenth 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 2.05–2.68 Å. In the fifteenth 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 2.06–2.60 Å. In the sixteenth 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 2.28–3.04 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.72 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.68 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.74 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.73 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.66 Å. In the twelfth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Bi3+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. The O–O bond length is 2.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two O2- atoms. The O–O bond length is 1.50 Å. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(S2Cl)3 by Materials Project

Bi5(S2Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.36 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.19 Å. There are a spread of Bi–Cl bond distances ranging from 2.80–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.49 Å. There are a spread of Bi–Cl bond distances ranging from 3.19–3.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.64–3.55 Å. The Bi–Cl bond length is 3.30 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.76–3.25 Å. The Bi–Cl bond length is 3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.34 Å. There are a spread of Bi–Cl bond distances ranging from 3.15–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.21 Å. In the eighth 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 2.79–2.99 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.65–3.44 Å. The Bi–Cl bond length is 3.31 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.24 Å. There are one shorter (2.95 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.40 Å. There are one shorter (2.95 Å) and one longer (3.01 Å) Bi–Cl bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.70–3.13 Å. The Bi–Cl bond length is 3.21 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.25 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.12 Å. There are a spread of Bi–Cl bond distances ranging from 2.66–3.18 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.76 Å. There are a spread of Bi–Cl bond distances ranging from 3.04–3.51 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.42 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.52 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.21 Å. There are a spread of Bi–Cl bond distances ranging from 2.77–3.50 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.26 Å. There are a spread of Bi–Cl bond distances ranging from 2.85–3.23 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five 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 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Bi3+ and one Cl1- atom. The S–Cl bond length is 3.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.39 Å. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Bi3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTi12(Bi5O16)3 by Materials Project

NdTi12(Bi5O16)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.58 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.43 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.41 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.37 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.66 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.91 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.83 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.86 Å. In the twelfth 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 2.33–2.52 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.53 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.33 Å. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.45 Å. In the thirty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7Bi17O36 by Materials Project

Bi17Yb7O36 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.60 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.50 Å. In the third Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share corners with two BiO6 octahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Yb–O bond distances ranging from 2.26–2.33 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Yb–O bond distances ranging from 2.23–2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.48 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are seventeen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.31 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.24 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.95 Å. In the fifth 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 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the seventh 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 2.16–2.64 Å. In the eighth 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 2.13–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.27 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Bi–O bond distances ranging from 2.08–2.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.45 Å. In the twelfth 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 2.20–2.79 Å. In the thirteenth 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 2.21–2.67 Å. In the fourteenth 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 2.21–2.73 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one YbO6 pentagonal pyramid and a cornercorner with one YbO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.23 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.46 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 2.20–2.79 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 trigonal pyramids that share corners with nine OYbBi3 tetrahedra and edges with two equivalent OYb2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with eight OYbBi3 tetrahedra and a cornercorner with one OYb2Bi2 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with three OYbBi3 tetrahedra, edges with three OYb2Bi2 tetrahedra, and edges with two equivalent OYb2Bi2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with four OYbBi3 tetrahedra and edges with four OYb2Bi2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with five OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYbBi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, a cornercorner with one OYb2Bi2 trigonal pyramid, and edges with three OYb2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Yb3+ and two Bi3+ atoms to form distorted OYb2Bi2 tetrahedra that share corners with four OYbBi3 tetrahedra, corners with two equivalent OYb2Bi2 trigonal pyramids, and edges with three OYb2Bi2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra. In the thirty-third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OYbBi3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OYbBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ti12Bi13O48 by Materials Project

Nd3Ti12Bi13O48 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.64 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.38 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.40 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.41 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.38 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.38 Å. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.68 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.67 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.73 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.91 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.90 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.92 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.83 Å. In the thirteenth 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 2.33–2.47 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Mo6(AsO14)3 by Materials Project

Bi13As3Mo6O42 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.92 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.97 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.86 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.86 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.03 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.04 Å. In the thirteenth 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 2.15–3.06 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.83 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.84 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.85 Å) As–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one As3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the forty-second O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Bi7O18 by Materials Project

Bi7Ta3O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Ta–O bond distances ranging from 1.95–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of Ta–O bond distances ranging from 1.89–2.15 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Ta–O bond distances ranging from 1.91–2.13 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–34°. There are a spread of Ta–O bond distances ranging from 1.92–2.13 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.96 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.95 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.67 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.88 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the ninth 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 2.21–2.96 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Bi–O bond distances ranging from 2.10–2.75 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.22–2.78 Å. In the twelfth 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 2.13–2.88 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and edges with two TaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.29–2.79 Å. In the fourteenth 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 2.11–2.88 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi3S10 by Materials Project

Bi3In4S10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.54–2.75 Å. In the second In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of In–S bond distances ranging from 2.60–2.85 Å. In the third In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the fourth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.72 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of In–S bond distances ranging from 2.60–2.82 Å. In the seventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.75 Å. In the eighth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.61–2.85 Å. In the ninth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the tenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, edges with four InS6 octahedra, and edges with two BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. In the eleventh In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the twelfth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two BiS7 pentagonal bipyramids, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the thirteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.61–2.69 Å. In the fourteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of In–S bond distances ranging from 2.62–2.69 Å. In the fifteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–S bond distances ranging from 2.55–2.75 Å. In the sixteenth In+2.75+ site, In+2.75+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent BiS7 pentagonal bipyramids, edges with four InS6 octahedra, and an edgeedge with one BiS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.55–2.74 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.41 Å. In the third 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 2.67–3.30 Å. In the 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 2.68–3.40 Å. In the fifth 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 2.67–3.28 Å. In the sixth Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the seventh Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with six InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Bi–S bond distances ranging from 2.71–3.27 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.27 Å. In the 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 2.68–3.42 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.30 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.38 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.32 Å. There are forty inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two 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 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the eighteenth S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.75+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to three In+2.75+ and one Bi3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.75+ atoms. In the twenty-sixth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-seventh S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two In+2.75+ and three Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-second S2- site, S2- is bonded in a 3-coordinate geometry to two In+2.75+ and two Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh S2- site, S2- is bonded to four In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn4Bi2 octahedra. In the thirty-eighth S2- site, S2- is bonded to three In+2.75+ and two Bi3+ atoms to form distorted edge-sharing SIn3Bi2 square pyramids. In the thirty-ninth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms. In the fortieth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.75+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi14O25 by Materials Project

Sr4Bi14O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.51 Å. In the second Bi3+ site, Bi3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the fourth Bi3+ site, Bi3+ 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 2.11–2.74 Å. In the fifth 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 2.12–3.01 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one OSr2BiO tetrahedra and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.50–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.16 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.17 Å. In the fourteenth Bi3+ site, Bi3+ 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 2.31–2.48 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form OSrBi3 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with two equivalent OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and two equivalent O2- atoms. There is one shorter (1.30 Å) and one longer (2.40 Å) O–O bond length. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with six OSrBi3 tetrahedra, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi3+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with seven OSr3Bi tetrahedra and edges with three OSrBi3 tetrahedra. In the fifth O2- site, O2- is bonded to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share corners with four OBi3O trigonal pyramids and an edgeedge with one OSrBi3 trigonal pyramid. The O–O bond length is 1.48 Å. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Bi3+, and two equivalent O2- atoms. There is one shorter (1.45 Å) and one longer (2.43 Å) O–O bond length. In the eighth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with five OSrBi3 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with two equivalent OSr3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with two equivalent OSr3Bi tetrahedra, corners with four OBi3O trigonal pyramids, an edgeedge with one OSr3Bi tetrahedra, and an edgeedge with one OBi3O trigonal pyramid. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+, one Bi3+, and one O2- atom to form distorted OSr2BiO tetrahedra that share a cornercorner with one BiO5 square pyramid and corners with two equivalent OSr2BiO tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and two equivalent O2- atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. There is one shorter (1.32 Å) and one longer (2.05 Å) O–O bond length. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Bi3+ and three O2- atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.50 Å. 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 planar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Bi7Te12)2 by Materials Project

Sm3(Bi7Te12)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.13–3.61 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.15–3.56 Å. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.49 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.13–3.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.89 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.04–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.66 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.93 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.09–3.76 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.69 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.75 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sm2+ and three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14MoO24 by Materials Project

Bi14MoO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.09 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.89 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.84 Å. In the ninth 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 2.14–2.78 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.87 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the twelfth 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 2.15–2.90 Å. In the thirteenth 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 2.12–2.75 Å. In the fourteenth 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 2.27–2.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(Bi7O12)2 by Materials Project

Bi14CrO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.94 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.98 Å. In the seventh 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 2.14–3.06 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.09 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.85 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.82 Å. In the twelfth 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 2.15–2.88 Å. In the thirteenth 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 2.13–2.70 Å. In the fourteenth 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 2.28–2.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14WO24 by Materials Project

Bi14WO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid. All W–O bond lengths are 1.82 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.78 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.98 Å. In the seventh 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 2.14–2.95 Å. In the eighth 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 2.28–3.05 Å. In the ninth 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 2.15–3.02 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.96 Å. In the twelfth 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 2.14–2.95 Å. In the thirteenth 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 2.12–2.72 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one WO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Pb3Cl7O19 by Materials Project

Pb3Bi13O19Cl7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.43 Å) Pb–O bond lengths. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.34 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. There are two shorter (3.27 Å) and two longer (3.29 Å) Bi–Cl bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. Both Bi–Cl bond lengths are 3.26 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. Both Bi–Cl bond lengths are 3.43 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.38 Å. There are two shorter (3.29 Å) and two longer (3.43 Å) Bi–Cl bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. There are two shorter (3.00 Å) and two longer (3.37 Å) Bi–Cl bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. There are two shorter (3.12 Å) and two longer (3.24 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ 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 2.18–2.27 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.47 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with two equivalent OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with five OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with six OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and an edgeedge with one OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with four OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 tetrahedra that share corners with five OBi2Pb2 tetrahedra, edges with two equivalent OBi2Pb2 tetrahedra, and edges with two equivalent OBiPb3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 trigonal pyramids that share corners with five OBi2Pb2 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBiPb3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.98 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.98 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.94 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.98 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.23 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.16 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.96 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cu–O bond distances ranging from 1.92–2.75 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.64 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 1.91–2.72 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.72 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.17 Å. In the third Bi3+ site, Bi3+ is bonded in a water-like geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.18 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.18 Å. In the sixth Bi3+ site, Bi3+ 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 2.07–2.94 Å. In the seventh Bi3+ site, Bi3+ 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 2.08–2.82 Å. In the eighth Bi3+ site, Bi3+ 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 2.08–2.67 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the tenth Bi3+ site, Bi3+ 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 2.08–2.54 Å. In the eleventh Bi3+ site, Bi3+ 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 2.08–2.91 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.77 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ 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 2.08–2.55 Å. In the fifteenth Bi3+ site, Bi3+ 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 2.09–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.16 Å) Bi–O bond lengths. In the seventeenth Bi3+ site, Bi3+ 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 2.09–2.72 Å. In the eighteenth Bi3+ site, Bi3+ 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 2.08–2.80 Å. In the nineteenth Bi3+ site, Bi3+ 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 2.08–2.83 Å. In the twentieth Bi3+ site, Bi3+ 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 2.08–2.75 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu5Bi10O29 by Materials Project

Bi10Sr10Cu5O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.94 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.21 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.85 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.96 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.91 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.92 Å. There are ten inequivalent Cu+1.60+ sites. In the first Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.69 Å. In the second Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.57 Å. In the third Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Cu–O bond distances ranging from 1.92–2.68 Å. In the fourth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the fifth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the sixth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the seventh Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. In the eighth Cu+1.60+ site, Cu+1.60+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.67 Å. In the ninth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.69 Å. In the tenth Cu+1.60+ site, Cu+1.60+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Cu–O bond distances ranging from 1.89–2.68 Å. There are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (3.02 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.92 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.07 Å. In the seventh Bi3+ site, Bi3+ 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 2.08–2.85 Å. In the eighth Bi3+ site, Bi3+ 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 2.07–2.72 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–3.05 Å. In the tenth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the eleventh Bi3+ site, Bi3+ 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 2.08–2.84 Å. In the twelfth Bi3+ site, Bi3+ 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 2.08–2.75 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.17 Å) Bi–O bond lengths. In the fourteenth Bi3+ site, Bi3+ 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 2.09–2.46 Å. In the fifteenth Bi3+ site, Bi3+ 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 2.09–2.59 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.17 Å. In the seventeenth Bi3+ site, Bi3+ 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 2.09–2.58 Å. In the eighteenth Bi3+ site, Bi3+ 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 2.09–2.49 Å. In the nineteenth Bi3+ site, Bi3+ 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 2.07–2.70 Å. In the twentieth Bi3+ site, Bi3+ 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 2.09–2.76 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.60+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.60+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and t

36 MATERIALS SCIENCE↗