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Materials Data on Sm(NiBi)2 by Materials Project

Sm(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.29 Å) and four longer (3.60 Å) Sm–Ni bond lengths. There are a spread of Sm–Bi bond distances ranging from 3.45–3.61 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Sm and five Bi atoms. There are one shorter (2.53 Å) and four longer (2.65 Å) Ni–Bi bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.65 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Sm and five Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy(NiBi)2 by Materials Project

Dy(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.25 Å) and four longer (3.58 Å) Dy–Ni bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.41–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Bi atoms. There are one shorter (2.51 Å) and four longer (2.67 Å) Ni–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Dy and five Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(BiPd)2 by Materials Project

SrPd2Bi2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.58 Å) and four longer (3.77 Å) Sr–Pd bond lengths. There are four shorter (3.72 Å) and four longer (3.75 Å) Sr–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are one shorter (2.73 Å) and four longer (2.83 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Sr and five Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with two equivalent BiMg10 cuboctahedra, corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg7Bi3 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.34 Å. Both Mg–Bi bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to seven Mg and three equivalent Bi atoms to form distorted MgMg7Bi3 cuboctahedra that share corners with twenty-two MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with ten MgMg10Bi2 cuboctahedra, a faceface with one BiMg10 cuboctahedra, and faces with fifteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.31 Å. There are one shorter (3.18 Å) and two longer (3.26 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with fourteen MgMg7Bi3 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with thirteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.34 Å. Both Mg–Bi bond lengths are 3.26 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with twenty MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg10 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg10 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Bi bond length is 3.29 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eight equivalent BiMg10 cuboctahedra, corners with twelve MgMg10Bi2 cuboctahedra, an edgeedge with one BiMg10 cuboctahedra, edges with fifteen MgMg10Bi2 cuboctahedra, faces with three equivalent BiMg10 cuboctahedra, and faces with seventeen MgMg10Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.34 Å. Both Mg–Bi bond lengths are 3.30 Å. Bi is bonded to ten Mg atoms to form distorted BiMg10 cuboctahedra that share corners with four equivalent BiMg10 cuboctahedra, corners with eighteen MgMg10Bi2 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg10 cuboctahedra, and faces with fourteen MgMg10Bi2 cuboctahedra.

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Materials Data on V5Bi17Pb5O43 by Materials Project

Pb5Bi17V5O43 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three BiO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.20 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.82 Å. There are eleven 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 2.09–2.73 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 2.20–2.93 Å. In the third 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 2.13–2.94 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the fifth 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 2.13–3.00 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four VO4 tetrahedra. There are one shorter (2.12 Å) and four longer (2.30 Å) Bi–O bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are one shorter (2.07 Å) and two longer (2.15 Å) Bi–O bond lengths. 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 2.15–2.78 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.59 Å. In the tenth 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 2.13–2.96 Å. In the eleventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.38 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb2+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb2+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted edge-sharing OBiPb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom.

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Materials Data on Sr2(BiPd)3 by Materials Project

Sr2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Sr2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a linear geometry to one Pd and one Bi atom. The Sr–Pd bond length is 2.55 Å. The Sr–Bi bond length is 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Sr and one Bi atom. The Pd–Bi bond length is 2.64 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Sr and one Pd atom. In the second Bi site, Bi is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr(NiBi)2 by Materials Project

Pr(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Ni and eight Bi atoms. There are four shorter (3.33 Å) and four longer (3.61 Å) Pr–Ni bond lengths. There are four shorter (3.47 Å) and four longer (3.63 Å) Pr–Bi bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Pr and five Bi atoms. There are one shorter (2.58 Å) and four longer (2.67 Å) Ni–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ni atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbBi3 by Materials Project

TbBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Bi atoms to form a mixture of face, edge, and corner-sharing TbBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.62 Å) Tb–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Tb and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.62 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Tb and eight equivalent Bi atoms.

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Materials Data on MgBi5 by Materials Project

MgBi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form MgBi12 cuboctahedra that share corners with eighteen equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent MgBi12 cuboctahedra, faces with two equivalent MgBi12 cuboctahedra, and faces with six equivalent BiMg3Bi9 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.51 Å) Mg–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to three equivalent Mg and nine Bi atoms to form distorted BiMg3Bi9 cuboctahedra that share corners with nine equivalent MgBi12 cuboctahedra, corners with nine equivalent BiMg3Bi9 cuboctahedra, edges with six equivalent BiMg3Bi9 cuboctahedra, faces with three equivalent MgBi12 cuboctahedra, and faces with five equivalent BiMg3Bi9 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.54 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Mg and four equivalent Bi atoms.

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Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

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Materials Data on La21Mn8Bi7C12 by Materials Project

La21Mn8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both La–C bond lengths are 2.56 Å. There are two shorter (3.46 Å) and one longer (4.02 Å) La–Bi bond lengths. In the second La site, La is bonded to three equivalent C and three equivalent Bi atoms to form distorted LaBi3C3 octahedra that share corners with six equivalent LaBi3C3 octahedra, edges with three equivalent LaBi3C3 octahedra, and a faceface with one LaBi6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. All La–C bond lengths are 2.70 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded to six equivalent Bi atoms to form face-sharing LaBi6 octahedra. All La–Bi bond lengths are 3.46 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.93 Å. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine La atoms. In the second Bi site, Bi is bonded to twelve equivalent La atoms to form BiLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°.

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Materials Data on HoBi3 by Materials Project

HoBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Bi atoms to form a mixture of edge, face, and corner-sharing HoBi12 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Ho–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Ho and eight Bi atoms. There are four shorter (3.31 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Ho and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Pb by Materials Project

PbBi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Pb–Bi bond lengths are 3.45 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a body-centered cubic geometry to four equivalent Pb and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.45 Å. In the second Bi site, Bi is bonded in a body-centered cubic geometry to eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi10Te2Br4O17 by Materials Project

Bi10Te2O17Br4 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Bi10Te2O17Br4 sheets oriented in the (0, 0, 1) direction. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.83 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. All Bi–O bond lengths are 2.25 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.40 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Bi–O bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Br bond lengths are 3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–Br bond lengths are 3.39 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Te–O bond lengths. All Te–Br bond lengths are 3.51 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Bi3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Bi3+ and two equivalent Te4+ atoms.

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Materials Data on CdBi3 by Materials Project

CdBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Bi atoms to form CdBi12 cuboctahedra that share corners with four equivalent CdBi12 cuboctahedra, corners with eight equivalent BiCd4Bi8 cuboctahedra, edges with eight equivalent CdBi12 cuboctahedra, edges with sixteen equivalent BiCd4Bi8 cuboctahedra, faces with four equivalent CdBi12 cuboctahedra, and faces with fourteen BiCd4Bi8 cuboctahedra. There are eight shorter (3.47 Å) and four longer (3.59 Å) Cd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Cd and eight Bi atoms to form distorted BiCd4Bi8 cuboctahedra that share corners with twelve equivalent BiCd4Bi8 cuboctahedra, edges with eight equivalent CdBi12 cuboctahedra, edges with sixteen BiCd4Bi8 cuboctahedra, faces with four equivalent CdBi12 cuboctahedra, and faces with fourteen BiCd4Bi8 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.59 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded to four equivalent Cd and eight equivalent Bi atoms to form BiCd4Bi8 cuboctahedra that share corners with four equivalent BiCd4Bi8 cuboctahedra, corners with eight equivalent CdBi12 cuboctahedra, edges with twenty-four BiCd4Bi8 cuboctahedra, faces with six equivalent CdBi12 cuboctahedra, and faces with twelve BiCd4Bi8 cuboctahedra.

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Materials Data on Bi12Rh3Cl2 by Materials Project

(RhBi4)3Cl2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen hydrochloric acid molecules and one RhBi4 framework. In the RhBi4 framework, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.84–2.96 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.85 Å) and four longer (2.87 Å) Rh–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh atoms.

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Materials Data on Bi3Au by Materials Project

AuBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Bi atoms to form AuBi12 cuboctahedra that share corners with four equivalent AuBi12 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with sixteen equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with eight equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.46 Å) Au–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Au and eight Bi atoms to form distorted BiBi8Au4 cuboctahedra that share corners with twelve equivalent BiBi8Au4 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with eight equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with ten equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.46 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Au and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2(BiPd)3 by Materials Project

Eu2(PdBi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Eu2(PdBi)3 ribbon oriented in the (0, 0, 1) direction. Eu is bonded in a linear geometry to one Pd and one Bi atom. The Eu–Pd bond length is 2.52 Å. The Eu–Bi bond length is 3.18 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to one Eu and one Bi atom. The Pd–Bi bond length is 2.68 Å. In the second Pd site, Pd is bonded in a linear geometry to two equivalent Bi atoms. Both Pd–Bi bond lengths are 2.58 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a linear geometry to one Eu and one Pd atom. In the second Bi site, Bi is bonded in a linear geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗