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Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.55 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–Cl bond distances ranging from 2.44–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one BiCl6 octahedra and edges with four WCl5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of W–Cl bond distances ranging from 2.49–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.56 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with four WCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.49–3.18 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiC3S3(NO)9 by Materials Project

(CN2S)2CBiN5SO9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight sulfanylcyanamide molecules and four CBiN5SO9 clusters. In each CBiN5SO9 cluster, C4+ is bonded in a linear geometry to two N1+ atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. Bi3+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Bi–S bond length is 3.30 Å. There are a spread of Bi–O bond distances ranging from 2.20–2.61 Å. There are five inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the third N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.43 Å. In the fourth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the fifth N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.35 Å. S2- is bonded in a single-bond geometry to one Bi3+ and one N1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Bi3+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one N1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Bi3+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi(BiO3)2 by Materials Project

MgTi(BiO3)2 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (2.05 Å) and three longer (2.20 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (1.90 Å) and three longer (2.12 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 (2.27 Å) and three longer (2.55 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 (2.38 Å) and three longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, one Ti4+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project

Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ 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 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the hexagonal P6_3mc 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 seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.85 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.82 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.77 Å) Bi–O bond lengths. 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 2.15–3.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBiS2 by Materials Project

NaBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.85 Å) and two longer (3.08 Å) Na–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.83 Å) and four longer (2.85 Å) Bi–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. In the fourth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths. In the sixth S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SNa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.85 Å) and one longer (3.08 Å) S–Na bond lengths. There are one shorter (2.83 Å) and two longer (2.85 Å) S–Bi bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on V3Bi(PbO4)3 by Materials Project

Pb3BiV3O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 1.73–1.79 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.85 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.71 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2O3 sheets oriented in the (0, 0, 1) direction. 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 two shorter (2.14 Å) and one longer (2.16 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the trigonal P31c 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 2.16–2.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Bi6(Cl3O2)4 by Materials Project

Ca5Bi6(O2Cl3)4 is Esseneite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Ca–O bond lengths are 2.39 Å. There are two shorter (3.05 Å) and two longer (3.16 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ca–Cl bond distances ranging from 2.59–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–Cl bond distances ranging from 2.67–2.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.28 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.15 Å. O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing OCaBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Ca2+ 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 1-coordinate geometry to two Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ca2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiIrRuO9 by Materials Project

Ba3BiRuIrO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Bi–O bond distances ranging from 2.27–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru5+, and one Ir4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ru5+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Ir4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BiW2(Br4O)2 by Materials Project

W2Bi(OBr4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OBr4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both W–O bond lengths are 1.89 Å. There are a spread of W–Br bond distances ranging from 2.54–2.74 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are one shorter (2.01 Å) and one longer (2.02 Å) W–O bond lengths. There are a spread of W–Br bond distances ranging from 2.53–2.68 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.63–3.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W+4.50+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the eighth Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Te7Pb by Materials Project

PbBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one PbBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the PbBi2Te4 sheet, Pb2+ is bonded to six equivalent Te2- atoms to form PbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pb–Te bond lengths are 3.26 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent PbTe6 octahedra, edges with three equivalent PbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Pb2+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing TeBi3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2P4O13 by Materials Project

Bi2P4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.83 Å. There are two 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 1.51–1.61 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 1.52–1.61 Å. There are seven 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 bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeBi4Te7 by Materials Project

GeBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one GeBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the GeBi2Te4 sheet, Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ge–Te bond lengths are 3.05 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPbF5 by Materials Project

PbBiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.03 Å. Bi3+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.91 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Pb2+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Pb2+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗