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DOE OSTI2020

Materials Data on U2Bi2O7 by Materials Project

U2Bi2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.34 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.32 Å) and four longer (2.59 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with five OUBi3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OUBi3 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Bi3+ atom to form distorted OU3Bi tetrahedra that share corners with fourteen OU2Bi2 tetrahedra and edges with six OUBi3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OUBi3 tetrahedra and edges with five OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(BiO2)4 by Materials Project

U(BiO2)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.41 Å) U–O bond lengths. There are two 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 2.34–2.47 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.28–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OU2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10Bi(Pb3O10)3 by Materials Project

Ti10Bi(Pb3O10)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti+3.90+ sites. In the first Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the second Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.49 Å. In the third Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the fourth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.51 Å. In the fifth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.50 Å. In the sixth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the seventh Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the eighth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.50 Å. In the ninth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. In the tenth Ti+3.90+ site, Ti+3.90+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.52 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.83 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.87 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.85 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+ and four Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.90+, one Pb2+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.90+ and two Pb2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ti+3.90+, three Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.69 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.53 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.62 Å. In the second 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 1.50–1.61 Å. In the third 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 1.50–1.61 Å. In the fourth 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 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8V7ZnBiO28 by Materials Project

Ca8V7ZnBiO28 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.76 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are seven inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 1.73–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.72 Å) and two longer (1.75 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.15 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, one Zn2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V5+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one V5+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are two 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 2.20–2.69 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 2.20–2.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. 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 in a 1-coordinate geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 2.21–2.62 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. Both Bi–F bond lengths are 2.85 Å. There are three 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 to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. F1- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form distorted BiO3F2 square pyramids that share corners with four equivalent BiO3F2 square pyramids, corners with four equivalent BiO4F trigonal bipyramids, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. There are one shorter (2.38 Å) and one longer (2.86 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and one F1- atom to form distorted BiO4F trigonal bipyramids that share corners with four equivalent BiO3F2 square pyramids, a cornercorner with one BiO4F trigonal bipyramid, an edgeedge with one BiO3F2 square pyramid, and an edgeedge with one BiO4F trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.06–2.40 Å. The Bi–F bond length is 2.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O2F5 by Materials Project

Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.28 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.75 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.64 Å. There are a spread of Bi–F bond distances ranging from 2.38–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded to four Bi3+ atoms to form distorted edge-sharing FBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.39 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Bi–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. There are one shorter (2.28 Å) and one longer (2.44 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F4 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Bi2(PO4)6 by Materials Project

Ti3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.85 Å) and three longer (2.23 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.78 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.62 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3BO6 by Materials Project

BBi3O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are two 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 2.14–2.79 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Bi–O bond distances ranging from 2.28–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and 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 distorted single-bond geometry to one B3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Bi2(PO4)6 by Materials Project

V3Bi2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.97 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.86 Å) and three longer (2.16 Å) V–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.77 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.51 Å) Bi–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V4+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiS2 by Materials Project

BiS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S+1.50- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.36 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.07 Å. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the third S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six equivalent MgO5 square pyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.65 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 2.22–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Bi3+ atoms to form distorted corner-sharing OMgBi3 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi4S7 by Materials Project

MnBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.46 Å) and four longer (2.72 Å) Mn–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. In the second 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 2.65–3.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Mn2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Bi3 square pyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗