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DOE OSTI2020

Materials Data on Cu6BiSe6 by Materials Project

Cu6BiSe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.49 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.90 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.50 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.69 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Se2- atom. The Se–Se bond length is 2.55 Å. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.50+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form distorted corner-sharing SeCu2Bi2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.50+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cu+1.50+, two equivalent Bi3+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Bi(I5O)2 by Materials Project

Rb5Bi(OI5)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.72–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I+0.40- atoms. There are a spread of Rb–I bond distances ranging from 3.71–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- and seven I+0.40- atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.75–3.90 Å. In the fourth Rb1+ site, Rb1+ is bonded to seven I+0.40- atoms to form distorted RbI7 pentagonal bipyramids that share corners with two equivalent BiI6 octahedra, edges with two equivalent RbI7 pentagonal bipyramids, and a faceface with one BiI6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Rb–I bond distances ranging from 3.78–3.93 Å. Bi3+ is bonded to six I+0.40- atoms to form BiI6 octahedra that share corners with two equivalent RbI7 pentagonal bipyramids and a faceface with one RbI7 pentagonal bipyramid. There are a spread of Bi–I bond distances ranging from 3.07–3.13 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and four I+0.40- atoms. There are a spread of O–I bond distances ranging from 3.52–3.91 Å. There are ten inequivalent I+0.40- sites. In the first I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the second I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 octahedra that share corners with six equivalent IRb4Bi square pyramids, a faceface with one IRb6 octahedra, and a faceface with one IRb6 pentagonal pyramid. In the third I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.95 Å. In the fourth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, two equivalent O2-, and one I+0.40- atom. The I–I bond length is 2.96 Å. In the fifth I+0.40- site, I+0.40- is bonded to four Rb1+ and one Bi3+ atom to form distorted IRb4Bi square pyramids that share corners with two IRb6 octahedra, corners with two equivalent IRb4Bi square pyramids, an edgeedge with one IRb6 pentagonal pyramid, and a faceface with one IRb4Bi square pyramid. The corner-sharing octahedral tilt angles are 39°. In the sixth I+0.40- site, I+0.40- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the seventh I+0.40- site, I+0.40- is bonded in a 7-coordinate geometry to four Rb1+, one Bi3+, and two equivalent O2- atoms. In the eighth I+0.40- site, I+0.40- is bonded in a 6-coordinate geometry to three Rb1+, one Bi3+, and two equivalent O2- atoms. In the ninth I+0.40- site, I+0.40- is bonded in a square co-planar geometry to two equivalent Rb1+ and two I+0.40- atoms. In the tenth I+0.40- site, I+0.40- is bonded to six Rb1+ atoms to form distorted IRb6 pentagonal pyramids that share edges with six equivalent IRb4Bi square pyramids and faces with two IRb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBiPPbO7 by Materials Project

FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Pb4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Fe2+, one Pb4+, and two equivalent Bi3+ atoms to form distorted corner-sharing OFeBi2Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ 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 trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ga4Bi2O9 by Materials Project

Bi2Ga4O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ga3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ga3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi(BO2)3 by Materials Project

BiB3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second 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 1.34–1.41 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 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiCl3 by Materials Project

BiCl3 is Cementite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Bi3+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing BiCl6 pentagonal pyramids. There are a spread of Bi–Cl bond distances ranging from 2.49–3.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ge(Bi3O5)4 by Materials Project

Bi12GeO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ge4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OGeBi3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(Bi3O5)4 by Materials Project

Bi12SiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti(Bi3O5)4 by Materials Project

Bi12TiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.85 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. 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 two equivalent LiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on U(BiO3)2 by Materials Project

Bi2UO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.01 Å) and six longer (2.32 Å) U–O bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three 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 in a 4-coordinate geometry to three equivalent U6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Bi2O5 by Materials Project

Ba2Bi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.91 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Ba2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ag4Bi2O5 by Materials Project

Ag4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.22 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBO3 by Materials Project

BiBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiS2 by Materials Project

TlBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent TlS6 octahedra, edges with four equivalent TlS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.99 Å) and two longer (3.35 Å) Tl–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with four equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent TlS6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.80 Å) and four longer (2.99 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third S2- site, S2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
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Materials Data on Cu3BiSe2ClO8 by Materials Project

Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiAsPbO5 by Materials Project

PbBiOAsO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.05 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.47 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Pb2+, one Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OBi2Pb2 tetrahedra.

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