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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 Bi3(B3O7)2 by Materials Project

Bi3(B3O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.62 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.90 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.89 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Bi+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Bi+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi5 by Materials Project

MgBi5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form a mixture of edge and corner-sharing MgBi12 cuboctahedra. There are a spread of Mg–Bi bond distances ranging from 3.44–3.56 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are two shorter (3.39 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.40–3.64 Å. In the third Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. There are one shorter (3.54 Å) and two longer (3.55 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O7 by Materials Project

Bi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.15 Å) and two longer (2.16 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two BiO6 octahedra, edges with two BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Bi–O bond distances ranging from 2.27–2.72 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.91 Å. In the fifth Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14Rh3 by Materials Project

Rh3Bi14 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.88–2.95 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.85 Å) and four longer (2.91 Å) Rh–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh and one Bi atom. The Bi–Bi bond length is 3.61 Å. In the second Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh and one Bi atom. The Bi–Bi bond length is 3.49 Å. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.43–3.59 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to two Rh and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Cl2O5 by Materials Project

Bi4O5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.73 Å. Both Bi–Cl bond lengths are 3.15 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. Both Bi–Cl bond lengths are 3.07 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 2.28–2.34 Å. There are two shorter (3.19 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. Both Bi–Cl bond lengths are 3.22 Å. In the fifth 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 2.30–2.73 Å. Both Bi–Cl bond lengths are 3.08 Å. In the sixth 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 2.24–2.33 Å. There are two shorter (3.13 Å) and two longer (3.18 Å) Bi–Cl bond lengths. In the seventh 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 2.25–2.85 Å. In the eighth 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 2.19–2.45 Å. Both Bi–Cl bond lengths are 3.18 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. Both Bi–Cl bond lengths are 3.23 Å. 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 2.24–2.33 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Bi–O bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Bi–Cl bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.85 Å. Both Bi–Cl bond lengths are 3.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted 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 to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six 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 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Bi6O19 by Materials Project

K6Bi6O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. In the third K site, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to two K and two Bi atoms. In the third O site, O is bonded to two K and two Bi atoms to form distorted corner-sharing OK2Bi2 trigonal pyramids. In the fourth O site, O is bonded to two K and two Bi atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two K and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to six K atoms. In the seventh O site, O is bonded in a distorted water-like geometry to four K and two equivalent Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Bi atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three K and two equivalent Bi atoms. In the tenth O site, O is bonded in a distorted water-like geometry to three K and two Bi atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni3Bi8 by Materials Project

Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Ce–Ni bond lengths are 3.12 Å. There are a spread of Ce–Bi bond distances ranging from 3.33–3.52 Å. In the second Ce site, Ce is bonded to four Ni and eight Bi atoms to form a mixture of distorted edge, corner, and face-sharing CeNi4Bi8 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.24 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Ni atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Bi23O44 by Materials Project

V4Bi23O44 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.79 Å. In the third V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V+4.75+ site, V+4.75+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of V–O bond distances ranging from 1.92–2.14 Å. There are twenty-three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 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 2.14–2.95 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 2.22–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.85 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 2.22–2.82 Å. In the sixth 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 2.20–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.21–2.74 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 2.13–2.90 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 2.17–2.73 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 2.23–2.75 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 2.25–2.59 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.67 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 2.21–2.76 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 2.22–2.98 Å. In the fifteenth 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 2.13–3.11 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 2.15–2.50 Å. In the seventeenth 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 2.11–2.64 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and a cornercorner with one OBi3O trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.48 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 2.20–3.02 Å. In the twentieth 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 2.22–2.68 Å. In the twenty-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 2.17–2.44 Å. In the twenty-second 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 2.09–2.20 Å. In the twenty-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 2.26–3.05 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. 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 in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.75+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two 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 in a 1-coordinate geometry to one V+4.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two 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 distorted trigonal planar 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 trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+, one Bi3+, and one O2- atom. The O–O bond length is 1.49 Å. 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 to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one OBi4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. 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 distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.75+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ and one Bi3+ atom. In the fortieth O2- site, O2- is bonded to one V+4.75+ and three Bi3+ atoms to form distorted corner-sharing OVBi3 tetrahedra. 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 4-coordinate geometry to four Bi3+ atoms. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with two OVBi3 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBi4 tetrahedra, a cornercorner with one OBi3O trigonal pyramid, and an edgeedge with one OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4(Bi4I)3 by Materials Project

Ni4(Bi4I)3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ni4(Bi4I)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Ni–Ni bond lengths are 2.56 Å. There are a spread of Ni–Bi bond distances ranging from 2.73–2.83 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging from 2.70–2.81 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Ni atom. In the second Bi site, Bi is bonded in a 2-coordinate geometry to one Ni and one I atom. The Bi–I bond length is 3.50 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. In the fourth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.61 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to three Ni and one I atom. The Bi–I bond length is 3.37 Å. In the sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Ni atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Bi atoms. In the second I site, I is bonded in a distorted linear geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi24Cl10O31 by Materials Project

Bi24O31Cl10 is alpha Pu-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are twelve inequivalent Bi3+ sites. In the first 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 2.31–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.11 Å) and two longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.29–3.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.36 Å. There are a spread of Bi–Cl bond distances ranging from 3.29–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Bi–O bond distances ranging from 2.24–2.44 Å. The Bi–Cl bond length is 3.51 Å. In the sixth 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 2.26–2.29 Å. There are a spread of Bi–Cl bond distances ranging from 3.32–3.37 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.69 Å. There are one shorter (3.30 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.16 Å. There are a spread of Bi–Cl bond distances ranging from 3.26–3.50 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are one shorter (3.26 Å) and one longer (3.44 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 2.18–2.40 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.53 Å. In the eleventh 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 2.24–2.31 Å. There are a spread of Bi–Cl bond distances ranging from 3.25–3.40 Å. In the twelfth 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 2.22–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4Cl tetrahedra and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OBi4Cl tetrahedra. The O–Cl bond length is 3.39 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.31 Å. 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 to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. 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 in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Bi3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Bi3+ and two O2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to six Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to six Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Bi11O24 by Materials Project

Dy5Bi11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Dy–O bond distances ranging from 2.28–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Dy–O bond distances ranging from 2.29–2.38 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.31 Å) and two longer (2.32 Å) Dy–O bond lengths. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Dy–O bond distances ranging from 2.30–2.35 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.31 Å) and three longer (2.32 Å) Dy–O bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Dy–O bond distances ranging from 2.31–2.34 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Dy–O bond distances ranging from 2.30–2.33 Å. There are twenty-two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.50 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.51 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.31–2.51 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the twenty-second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi trigonal pyramids that share corners with two ODy2Bi2 tetrahedra, corners with ten ODyBi3 trigonal pyramids, an edgeedge with one ODy3Bi tetrahedra, and edges with three ODy2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi tetrahedra that share a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi12W2(ClO8)3 by Materials Project

W2MnBi12(O8Cl)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.43–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.37–3.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.39–3.52 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.41–3.56 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.53 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.02 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 2.25–2.89 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+, one Mn3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. The O–Bi bond length is 2.25 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. The O–Bi bond length is 2.75 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are one shorter (2.27 Å) and one longer (2.65 Å) O–Bi bond lengths. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. Both O–Bi bond lengths are 2.90 Å. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. There are one shorter (2.25 Å) and two longer (2.89 Å) O–Bi bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. The O–Bi bond length is 2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Eu2Bi3)2 by Materials Project

Eu4Li7Bi6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li, two equivalent Eu, and four Bi atoms to form distorted LiLiEu2Bi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiLiEu2Bi4 tetrahedra, edges with three equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, a faceface with one EuLiBi6 octahedra, and faces with three LiEu3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Li–Li bond length is 2.93 Å. Both Li–Eu bond lengths are 3.45 Å. There are a spread of Li–Bi bond distances ranging from 2.84–2.95 Å. In the second Li site, Li is bonded to three equivalent Eu and four Bi atoms to form distorted LiEu3Bi4 tetrahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (3.44 Å) and two longer (3.46 Å) Li–Eu bond lengths. There are a spread of Li–Bi bond distances ranging from 2.87–2.91 Å. In the third Li site, Li is bonded to two equivalent Li, one Eu, and four Bi atoms to form distorted LiLi2EuBi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiEu3Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, faces with two equivalent EuLiBi6 octahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. Both Li–Li bond lengths are 2.93 Å. The Li–Eu bond length is 3.46 Å. There are a spread of Li–Bi bond distances ranging from 2.86–2.93 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to six Li, two equivalent Eu, and six Bi atoms. Both Li–Eu bond lengths are 3.76 Å. There are two shorter (3.30 Å) and four longer (3.36 Å) Li–Bi bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to one Li and six Bi atoms to form distorted EuLiBi6 octahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with four equivalent EuLiBi6 octahedra, edges with seven LiLiEu2Bi4 tetrahedra, and faces with three LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–Bi bond distances ranging from 3.34–3.41 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six Li and six Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.47–3.53 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two Li, six Eu, and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to seven Li and three Eu atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Li and three equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Bi5Rh3 by Materials Project

Ce2Rh3Bi5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Rh and eight Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.51 Å. There are a spread of Ce–Bi bond distances ranging from 3.31–3.51 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Ce–Rh bond lengths are 3.40 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.83–2.91 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to three Ce and six Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.82–3.07 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.74–2.90 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Ce and three Rh atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Bi5O16 by Materials Project

Na11Bi5O16 is Caswellsilverite-like structured and crystallizes in the cubic P4_232 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.40 Å) and four longer (2.43 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.61 Å. There are six inequivalent Bi+4.20+ sites. In the first Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the third Bi+4.20+ site, Bi+4.20+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the fifth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the sixth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six equivalent ONa4Bi2 octahedra and edges with twelve ONa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six ONa6 octahedra and edges with twelve equivalent ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BiO2)4 by Materials Project

Gd(BiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Gd–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one BiO7 pentagonal bipyramid, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.35–2.61 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form OGd2Bi2 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form a mixture of distorted edge and corner-sharing OGdBi3 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form distorted OGdBi3 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form OGdBi3 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.24–2.29 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗