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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the monoclinic Pm 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 2.19–2.58 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 2.22–2.76 Å. There are three 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 trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Ru3O11 by Materials Project

Bi3Ru3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ru+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ru–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.49 Å) Bi–O bond lengths. In the second 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 2.26–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+4.33+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+4.33+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ge3(BiTe3)2 by Materials Project

Ge3Bi2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Bi2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (2.85 Å) and three longer (3.44 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.32 Å) Ge–Te bond lengths. In the third Ge2+ site, Ge2+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are three shorter (2.85 Å) and three longer (3.33 Å) Ge–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.07 Å) and three longer (3.25 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.06 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of distorted edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form TeGe3Bi3 octahedra that share corners with six TeBi6 octahedra and edges with twelve TeGe3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the fourth Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the sixth 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 5°.

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Materials Data on Cd(BiO2)2 by Materials Project

Bi2CdO4 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 pentagonal pyramids, an edgeedge with one CdO6 pentagonal pyramid, and edges with four equivalent BiO5 square pyramids. There are two shorter (2.30 Å) and four longer (2.42 Å) Cd–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.14 Å) and two longer (2.37 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO5 square pyramids and edges with four equivalent CdO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with eight OCd2Bi2 tetrahedra and edges with two equivalent OCdBi3 tetrahedra. In the third O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCdBi3 tetrahedra.

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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 two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (1.99 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.97 Å) and four longer (2.08 Å) Zn–O bond lengths. 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 2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms.

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Materials Data on YbBi2BrO4 by Materials Project

YbBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Yb–O bond lengths. 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 2.22 Å. All Bi–Br bond lengths are 3.56 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 2.22 Å. All Bi–Br bond lengths are 3.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.

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Materials Data on KBi6BrO9 by Materials Project

KBi6O9Br crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Br1- atoms. All K–O bond lengths are 2.87 Å. Both K–Br bond lengths are 3.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.17 Å) and two longer (2.28 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.67 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.57 Å. Br1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaBi4ClO8 by Materials Project

Bi4TaO8Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) Ta–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.83 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on KBi6IO9 by Materials Project

KBi6O9I crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent I1- atoms. All K–O bond lengths are 2.89 Å. Both K–I bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are two shorter (2.17 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.71 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the second O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. I1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.56 Å. There are three 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 to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Pt3O11 by Materials Project

Pt3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pt–O bond distances ranging from 2.02–2.04 Å. 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 2.28–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.48 Å) Bi–O bond lengths. There are three 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 L-shaped geometry to two equivalent Pt+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt+4.33+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na5Bi(P2O7)2 by Materials Project

Na5Bi(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbBi2ClO4 by Materials Project

YbBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Yb–O bond lengths are 2.42 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 four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic C2/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 edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. 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 edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.49–2.51 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.20 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. 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 1-coordinate geometry to one W2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three 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 3-coordinate geometry to three W2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

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Materials Data on LaTiNbBi2O9 by Materials Project

LaTiNbBi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.73 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent Bi3+ sites. In the first 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 2.30–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Ti4+ atoms to form distorted OLa4Ti2 octahedra that share corners with four equivalent OLa4Ti2 octahedra and edges with four equivalent OLa4Nb2 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 Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Nb5+ atoms to form distorted OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra and edges with four equivalent OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four Bi3+ atoms.

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Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.38 Å. There are three 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 trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(Mo2Cl5)3 by Materials Project

Bi(Mo2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.49 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.49 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.53 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.19 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Mo2+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo2+ and one Bi3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Bi3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Bi2Br9 by Materials Project

Cs3Bi2Br9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.01–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent BiBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.07–4.23 Å. Bi3+ is bonded to six Br1- atoms to form BiBr6 octahedra that share corners with three equivalent BiBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–Br bond distances ranging from 2.75–3.05 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.15 Å. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh Br1- site, Br1- is bonded to four Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Br–Cs bond lengths are 4.10 Å. Both Br–Bi bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗