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DOE OSTI2020

Materials Data on TiBi2O5 by Materials Project

Bi2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one BiO7 hexagonal pyramid, corners with three equivalent BiO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent BiO7 hexagonal pyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent BiO7 hexagonal pyramids, edges with three equivalent BiO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.35–2.58 Å. There are five 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 in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ti4+ and three Bi3+ atoms to form distorted OTiBi3 tetrahedra that share corners with eight OBi4 tetrahedra and edges with two equivalent OTiBi3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3BrO4 by Materials Project

Bi3O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.50–3.58 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.52–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.48–2.50 Å. There are two 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 edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbBi2O5F by Materials Project

Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. The Nb–F bond length is 2.24 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and three equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.86 Å. There are a spread of Bi–F bond distances ranging from 2.56–3.02 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. F1- is bonded in a 1-coordinate geometry to one Nb5+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4Bi2AsH38(C7Cl)2 by Materials Project

Si4Bi2AsH38(C7Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Si4Bi2AsH38(C7Cl)2 cluster. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.91 Å. In the second Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C+3.93- atoms to form corner-sharing SiC4 tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are fourteen inequivalent C+3.93- sites. In the first C+3.93- site, C+3.93- is bonded in a 4-coordinate geometry to two Si4+, one Bi3+, and one H1+ atom. The C–Bi bond length is 2.34 Å. The C–H bond length is 1.11 Å. In the second C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+3.93- site, C+3.93- is bonded in a 1-coordinate geometry to two Si4+, one Bi3+, and one H1+ atom. The C–Bi bond length is 2.34 Å. The C–H bond length is 1.11 Å. In the ninth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C+3.93- site, C+3.93- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to one C+3.93-, one As3-, and two Cl1- atoms. The Bi–As bond length is 2.82 Å. There are one shorter (2.73 Å) and one longer (2.93 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to one C+3.93-, one As3-, and two Cl1- atoms. The Bi–As bond length is 2.82 Å. There are one shorter (2.73 Å) and one longer (2.92 Å) Bi–Cl bond lengths. As3- is bonded in a distorted T-shaped geometry to two Bi3+ and one As3- atom. The As–As bond length is 2.51 Å. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.93- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi3(ClO2)2 by Materials Project

NaBi3(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Na–O bond lengths are 2.38 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Na–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B3HO8 by Materials Project

B3Bi2HO8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. 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 1.44–1.50 Å. In the third 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 1.37–1.39 Å. There are two inequivalent Bi3+ sites. In the first 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 2.13–2.20 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 2.21–2.93 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are eight 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 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi4Bi4O15 by Materials Project

BaBi4Ti4O15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent BiO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.87 Å) Ba–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.78–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.52–2.89 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.91 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ti4+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn16Bi16O45 by Materials Project

Mn16Bi16O45 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are three inequivalent Mn+2.62+ sites. In the first Mn+2.62+ site, Mn+2.62+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with three equivalent MnO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are three shorter (2.10 Å) and three longer (2.26 Å) Mn–O bond lengths. In the second Mn+2.62+ site, Mn+2.62+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Mn–O bond distances ranging from 2.03–2.05 Å. In the third Mn+2.62+ site, Mn+2.62+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.98–2.27 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 three shorter (2.19 Å) and three longer (2.87 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Mn+2.62+ and four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.62+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.62+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mn+2.62+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Mn+2.62+ and two equivalent Bi3+ atoms to form distorted corner-sharing OMn2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(ClO2)2 by Materials Project

LiBi3O4Cl2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.39 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.28 Å) and two longer (3.35 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.26 Å) and two longer (3.32 Å) Bi–Cl bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OLiBi3 tetrahedra. There are two 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 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNb(BiO3)3 by Materials Project

Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two water molecules; two Bi2O3 sheets oriented in the (0, 0, 1) direction; and two TiNbBiO5 sheets oriented in the (0, 0, 1) direction. In each Bi2O3 sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Bi3+ atoms. In each TiNbBiO5 sheet, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There is four shorter (1.84 Å) and one longer (1.93 Å) Ti–O bond length. Nb5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se3 by Materials Project

Bi2Se3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–Se bond distances ranging from 2.97–3.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing SeBi4 tetrahedra. In the third Se2- site, Se2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing SeBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi3Br3O4 by Materials Project

SrBiO2Br(BiOBr)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOBr sheets oriented in the (0, 0, 1) direction and two SrBiO2Br sheets oriented in the (0, 0, 1) direction. In each BiOBr sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Br bond lengths are 3.31 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.39 Å. All Bi–Br bond lengths are 3.17 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2Br sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. All Sr–Br bond lengths are 3.26 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OSr2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3(IO2)2 by Materials Project

LiBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.11 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.60 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.56 Å) and two longer (3.62 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.30 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Bi–I bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Ni(BiO3)3 by Materials Project

Mn2Ni(BiO3)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ni–O bond distances ranging from 2.03–2.11 Å. There are two 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 2.36–2.90 Å. In the second 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 2.37–2.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.50+, one Ni4+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.50+, one Ni4+, and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn+2.50+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.50+, one Ni4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+2.50+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi3I3O4 by Materials Project

SrBiO2I(BiOI)2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BiOI sheets oriented in the (0, 0, 1) direction and two SrBiO2I sheets oriented in the (0, 0, 1) direction. In each BiOI sheet, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–I bond lengths are 3.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.40 Å. All Bi–I bond lengths are 3.38 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each SrBiO2I sheet, Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Sr–O bond lengths are 2.51 Å. All Sr–I bond lengths are 3.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi3(IO2)2 by Materials Project

NaBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Na–O bond lengths are 2.42 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Na–I bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.63 Å) and two longer (3.67 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi3(BrO2)2 by Materials Project

NaBi3(O2Br)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.

36 MATERIALS SCIENCE↗