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DOE OSTI2020

Materials Data on Dy(Bi3O5)4 by Materials Project

Dy(Bi3O5)4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Dy3+ is bonded to four equivalent O2- atoms to form DyO4 tetrahedra that share corners with twelve BiO5 square pyramids. All Dy–O bond lengths are 2.20 Å. There are three inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one DyO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to one Dy3+ and three Bi+3.08+ atoms to form corner-sharing ODyBi3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BiF4 by Materials Project

BiF4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BiF4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.17 Å) and four longer (2.18 Å) Bi–F bond lengths. In the second Bi site, Bi is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Bi–F bond distances ranging from 2.35–2.38 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the fifth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Bi atoms. In the eighth F site, F is bonded in a bent 120 degrees geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr5CaCu4(BiO2)4 by Materials Project

Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.61 Å) and two longer (3.96 Å) Sr–Bi bond lengths. There are two shorter (2.47 Å) and two longer (2.50 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.57 Å) and two longer (3.97 Å) Sr–Bi bond lengths. There are two shorter (2.50 Å) and two longer (2.53 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Sr–O bond lengths. Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.64 Å) Ca–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.36 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. The Bi–Bi bond length is 3.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

36 MATERIALS SCIENCE↗
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Materials Data on V3Bi2 by Materials Project

V3Bi2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.47 Å) and two longer (2.66 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.84–3.00 Å. In the second V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.51 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.85–3.01 Å. In the third V site, V is bonded to six Bi atoms to form VBi6 octahedra that share corners with six VV8Bi4 cuboctahedra and edges with two equivalent VBi6 octahedra. There are two shorter (2.75 Å) and four longer (3.03 Å) V–Bi bond lengths. In the fourth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with four equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All V–Bi bond lengths are 2.85 Å. In the fifth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with eight equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All V–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven V atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight V atoms.

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Materials Data on Ga4Bi3As by Materials Project

Ga4Bi3As is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Bi and one As atom to form corner-sharing GaBi3As tetrahedra. All Ga–Bi bond lengths are 2.78 Å. The Ga–As bond length is 2.51 Å. In the second Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.78 Å) Ga–Bi bond lengths. In the third Ga site, Ga is bonded to four Bi atoms to form corner-sharing GaBi4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.77 Å) Ga–Bi bond lengths. In the fourth Ga site, Ga is bonded to one Bi and three equivalent As atoms to form corner-sharing GaBiAs3 tetrahedra. The Ga–Bi bond length is 2.81 Å. All Ga–As bond lengths are 2.68 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. In the second Bi site, Bi is bonded to four Ga atoms to form corner-sharing BiGa4 tetrahedra. In the third Bi site, Bi is bonded to four Ga atoms to form BiGa4 tetrahedra that share corners with three equivalent AsGa4 tetrahedra and corners with nine BiGa4 tetrahedra. As is bonded to four Ga atoms to form AsGa4 tetrahedra that share corners with six BiGa4 tetrahedra and corners with six equivalent AsGa4 tetrahedra.

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Materials Data on Gd3(BiO4)2 by Materials Project

Gd3(BiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.18–2.51 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Gd–O bond distances ranging from 2.38–2.44 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Gd–O bond distances ranging from 2.34–2.44 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one GdO7 hexagonal pyramid, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent GdO7 hexagonal pyramids, edges with two equivalent BiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the second O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form OGd2Bi2 tetrahedra that share corners with seven OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGd2Bi2 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi tetrahedra that share corners with seven OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with three OGdBi3 tetrahedra, and edges with two equivalent OGd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form distorted OGd3Bi trigonal pyramids that share corners with twelve OGd2Bi2 tetrahedra, corners with two equivalent OGd3Bi trigonal pyramids, edges with three OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.50+ atoms to form OGdBi3 tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGd3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGdBi3 tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded to three Gd3+ and one Bi+3.50+ atom to form OGd3Bi tetrahedra that share corners with nine OGd2Bi2 tetrahedra, corners with four OGd3Bi trigonal pyramids, edges with four OGd3Bi tetrahedra, and an edgeedge with one OGd3Bi trigonal pyramid. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Bi+3.50+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with nine OGd3Bi tetrahedra, corners with four OGd3Bi trigonal pyramids, and edges with four OGdBi3 tetrahedra.

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Materials Data on Zr3Bi5 by Materials Project

Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.99–3.28 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.07 Å) and four longer (3.16 Å) Zr–Bi bond lengths. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.92–3.48 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (2.97 Å) and two longer (3.29 Å) Zr–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr atoms.

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Materials Data on La2ZnBi4 by Materials Project

La2ZnBi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both La–Zn bond lengths are 3.38 Å. There are four shorter (3.39 Å) and four longer (3.54 Å) La–Bi bond lengths. Zn is bonded in a distorted body-centered cubic geometry to four equivalent La and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.82 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent La and two equivalent Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2ZnBi4 by Materials Project

Ce2ZnBi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both Ce–Zn bond lengths are 3.29 Å. There are four shorter (3.35 Å) and four longer (3.46 Å) Ce–Bi bond lengths. Zn is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.83 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent Ce and two equivalent Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.27 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2ZnBi4 by Materials Project

Pr2ZnBi4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to two equivalent Zn and eight Bi atoms. Both Pr–Zn bond lengths are 3.34 Å. There are four shorter (3.36 Å) and four longer (3.50 Å) Pr–Bi bond lengths. Zn is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Bi atoms. All Zn–Bi bond lengths are 2.82 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.26 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four equivalent Pr and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K5Bi4 by Materials Project

K5Bi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.78–3.87 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.81–3.88 Å. In the third K site, K is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All K–Bi bond lengths are 3.61 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms. There are one shorter (3.01 Å) and one longer (3.05 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Bi atom.

36 MATERIALS SCIENCE↗
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Materials Data on Si2Bi14IrI12 by Materials Project

Ir(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two iridium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.14+ atoms. All Si–Bi bond lengths are 2.91 Å. There are three inequivalent Bi+1.14+ sites. In the first Bi+1.14+ site, Bi+1.14+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.70 Å. In the second Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.25 Å. In the third Bi+1.14+ site, Bi+1.14+ is bonded in a square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.30 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.14+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.14+ atoms.

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Materials Data on Si2Bi14RhI12 by Materials Project

Rh(SiBi7I6)2 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two rhodium molecules and two SiBi7I6 sheets oriented in the (0, 0, 1) direction. In each SiBi7I6 sheet, Si4- is bonded in a 4-coordinate geometry to four equivalent Bi+1.21+ atoms. All Si–Bi bond lengths are 2.90 Å. There are three inequivalent Bi+1.21+ sites. In the first Bi+1.21+ site, Bi+1.21+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are a spread of Bi–I bond distances ranging from 3.17–3.29 Å. In the second Bi+1.21+ site, Bi+1.21+ is bonded in a distorted water-like geometry to one Si4- and one I1- atom. The Bi–I bond length is 3.73 Å. In the third Bi+1.21+ site, Bi+1.21+ is bonded in a distorted square co-planar geometry to four equivalent I1- atoms. All Bi–I bond lengths are 3.24 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Bi+1.21+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+1.21+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Al3Bi5Br12 by Materials Project

(Bi)5(AlBr4)3 is Iron carbide-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen AlBr4 clusters and six Bi clusters. In each AlBr4 cluster, Al is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Al–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Al atom. In the second Br site, Br is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to three equivalent Bi atoms. All Bi–Bi bond lengths are 3.09 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Bi7Pb3(IO)10 by Materials Project

Rb3Pb3Bi7(OI)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two O2- and five I1- atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.54–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.59–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and four I1- atoms. The Rb–O bond length is 2.74 Å. There are a spread of Rb–I bond distances ranging from 3.76–4.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a single-bond geometry to one O2- and two I1- atoms. The Pb–O bond length is 2.27 Å. There are one shorter (3.26 Å) and one longer (3.57 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and three I1- atoms. The Pb–O bond length is 2.19 Å. There are a spread of Pb–I bond distances ranging from 3.10–3.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–I bond distances ranging from 3.19–3.75 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Bi–O bond lengths. There are one shorter (3.34 Å) and one longer (3.75 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. There are one shorter (3.35 Å) and one longer (3.66 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Bi–O bond lengths. There are one shorter (3.05 Å) and one longer (3.52 Å) Bi–I bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.06 Å) and one longer (2.13 Å) Bi–O bond lengths. The Bi–I bond length is 3.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- and two I1- atoms. There are one shorter (2.07 Å) and one longer (2.12 Å) Bi–O bond lengths. There are one shorter (3.07 Å) and one longer (3.57 Å) Bi–I bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.07 Å) and one longer (2.15 Å) Bi–O bond lengths. The Bi–I bond length is 3.17 Å. There are ten 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 3.59 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.36 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Bi3+, and one I1- atom. The O–I bond length is 3.57 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one I1- atom. The O–I bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.87 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+, one Pb2+, and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to one Pb2+, four Bi3+, and two O2- atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Pb2+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+, one Bi3+, and one O2- atom. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, one Pb2+, one Bi3+, and one O2- atom. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one O2- atom. In the tenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+, two equivalent Pb2+, one Bi3+, and one O2- atom.

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DOE OSTI2020

Materials Data on Sr4Bi14O25 by Materials Project

Sr4Bi14O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are fourteen 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 2.23–2.51 Å. In the second Bi3+ site, Bi3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.74 Å. In the fifth 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 2.12–3.01 Å. In the sixth 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 2.12–2.83 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one OSr2BiO tetrahedra and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.50–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.16 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.17 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form OSrBi3 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with two equivalent OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and two equivalent O2- atoms. There is one shorter (1.30 Å) and one longer (2.40 Å) O–O bond length. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with six OSrBi3 tetrahedra, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi3+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with seven OSr3Bi tetrahedra and edges with three OSrBi3 tetrahedra. In the fifth O2- site, O2- is bonded to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share corners with four OBi3O trigonal pyramids and an edgeedge with one OSrBi3 trigonal pyramid. The O–O bond length is 1.48 Å. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Bi3+, and two equivalent O2- atoms. There is one shorter (1.45 Å) and one longer (2.43 Å) O–O bond length. In the eighth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with five OSrBi3 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with two equivalent OSr3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with two equivalent OSr3Bi tetrahedra, corners with four OBi3O trigonal pyramids, an edgeedge with one OSr3Bi tetrahedra, and an edgeedge with one OBi3O trigonal pyramid. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+, one Bi3+, and one O2- atom to form distorted OSr2BiO tetrahedra that share a cornercorner with one BiO5 square pyramid and corners with two equivalent OSr2BiO tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and two equivalent O2- atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. There is one shorter (1.32 Å) and one longer (2.05 Å) O–O bond length. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Bi3+ and three O2- atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3(Bi7Te12)2 by Materials Project

Sm3(Bi7Te12)2 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.13–3.61 Å. In the second Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.15–3.56 Å. In the third Sm2+ site, Sm2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Sm–Te bond distances ranging from 3.17–3.49 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.13–3.63 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.89 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.76 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.80 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.10–3.59 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.04–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.66 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.00–3.93 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.09–3.76 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.07–3.67 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.08–3.69 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.75 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sm2+ and three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Sm2+ and five Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Sm2+ and four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14MoO24 by Materials Project

Bi14MoO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are fourteen 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 2.15–2.97 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 2.13–2.69 Å. In the third Bi3+ site, 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 2.30–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.09 Å. In the fifth 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 2.25–2.88 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.89 Å. In the eighth 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 2.25–2.84 Å. In the ninth 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 2.14–2.78 Å. In the tenth Bi3+ site, 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 2.32–2.87 Å. In the eleventh Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one MoO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the twelfth 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 2.15–2.90 Å. In the thirteenth 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 2.12–2.75 Å. In the fourteenth 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 2.27–2.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗