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DOE OSTI2020

Materials Data on Ba(BiPd)2 by Materials Project

Ba(PdBi)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 1-coordinate geometry to eight Pd and eight Bi atoms. There are a spread of Ba–Pd bond distances ranging from 3.40–3.92 Å. There are a spread of Ba–Bi bond distances ranging from 3.70–3.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ba and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.82–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Ba, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.15 Å. There are a spread of Pd–Bi bond distances ranging from 2.78–2.88 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Ba and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Pd atoms.

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

SrPd2Bi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to eight Pd and nine Bi atoms. There are a spread of Sr–Pd bond distances ranging from 3.29–3.90 Å. There are a spread of Sr–Bi bond distances ranging from 3.63–3.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.74–2.86 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Bi bond distances ranging from 2.77–2.84 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Sr and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Cd3Bi4 by Materials Project

Ba2Cd3Bi4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent Cd and eight Bi atoms. Both Ba–Cd bond lengths are 3.75 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to two equivalent Ba and five Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.00–3.41 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (3.10 Å) and two longer (3.33 Å) Cd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ba and five Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to four equivalent Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Bi3 by Materials Project

Ba2Bi3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.68–3.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent Ba and three Bi atoms. There are one shorter (3.26 Å) and two longer (3.38 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr21Fe8Bi7C12 by Materials Project

Pr21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Pr–C bond lengths are 2.66 Å. All Pr–Bi bond lengths are 3.39 Å. In the second Pr site, Pr is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Pr–C bond lengths are 2.55 Å. There are two shorter (3.41 Å) and one longer (3.96 Å) Pr–Bi bond lengths. In the third Pr site, Pr is bonded in an octahedral geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.44 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.90 Å. C is bonded to four Pr and two equivalent Fe atoms to form distorted CPr4Fe2 octahedra that share corners with two equivalent BiPr12 cuboctahedra and edges with five equivalent CPr4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Pr atoms. In the second Bi site, Bi is bonded to twelve equivalent Pr atoms to form BiPr12 cuboctahedra that share corners with twenty-four equivalent CPr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
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Materials Data on La21Fe8Bi7C12 by Materials Project

La21Fe8C12Bi7 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 2.57 Å. There are two shorter (3.45 Å) and one longer (3.99 Å) La–Bi bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All La–C bond lengths are 2.67 Å. All La–Bi bond lengths are 3.42 Å. In the third La site, La is bonded in an octahedral geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.45 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.91 Å. C is bonded to four La and two equivalent Fe atoms to form distorted CLa4Fe2 octahedra that share corners with two equivalent BiLa12 cuboctahedra and edges with five equivalent CLa4Fe2 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 CLa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 44°.

36 MATERIALS SCIENCE↗
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Materials Data on Ce21Fe8Bi7C12 by Materials Project

Ce21Fe8C12Bi7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted L-shaped geometry to two equivalent C and three Bi atoms. Both Ce–C bond lengths are 2.46 Å. There are two shorter (3.38 Å) and one longer (3.91 Å) Ce–Bi bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three equivalent C and three equivalent Bi atoms. All Ce–C bond lengths are 2.60 Å. All Ce–Bi bond lengths are 3.35 Å. In the third Ce site, Ce is bonded in an octahedral geometry to six equivalent Bi atoms. All Ce–Bi bond lengths are 3.35 Å. Fe is bonded in a trigonal planar geometry to three equivalent C atoms. All Fe–C bond lengths are 1.93 Å. C is bonded to four Ce and two equivalent Fe atoms to form distorted CCe4Fe2 octahedra that share corners with two equivalent BiCe12 cuboctahedra and edges with five equivalent CCe4Fe2 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ce atoms. In the second Bi site, Bi is bonded to twelve equivalent Ce atoms to form BiCe12 cuboctahedra that share corners with twenty-four equivalent CCe4Fe2 octahedra. The corner-sharing octahedral tilt angles are 43°.

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Materials Data on Bi17P5Pb5O43 by Materials Project

Pb5Bi17P5O43 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.04 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.95 Å. In the fourth 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 2.34–2.97 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 2.16–3.12 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are three shorter (2.16 Å) and two longer (2.69 Å) Bi–O bond lengths. In the third 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 2.16–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.09–2.34 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the sixth 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 2.12–2.62 Å. In the seventh 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 2.13–2.79 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 2.13–2.90 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 2.13–2.56 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.88 Å. In the eleventh 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 2.16–2.94 Å. There are three 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 BiO5 square pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.56 Å) and two longer (1.58 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pb2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pb2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, two Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms. 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 distorted single-bond geometry to one Pb2+, two Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, two Bi3+, and one P5+ atom. 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 distorted single-bond geometry to two Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-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 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, two Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pb2+ and two Bi3+ atoms.

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Materials Data on Co2Bi11O20 by Materials Project

Co2Bi11O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.84 Å) Co–O bond length. There are eleven inequivalent Bi3+ sites. In the first 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 2.12–2.57 Å. In the second 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 2.12–2.38 Å. In the third 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 2.11–2.59 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 2.11–2.98 Å. 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 2.10–2.68 Å. In the sixth 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 2.08–2.76 Å. In the seventh 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 2.13–2.92 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 2.10–2.96 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 2.12–2.68 Å. In the tenth 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 2.12–2.66 Å. In the eleventh 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 2.11–2.84 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+3.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two 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 1-coordinate geometry to one Co+3.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co+3.50+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Co+3.50+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.

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Materials Data on Na(BiO2)2 by Materials Project

Na(BiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.08 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms.

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Materials Data on PuBi3 by Materials Project

PuBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Bi atoms to form PuBi12 cuboctahedra that share corners with four equivalent PuBi12 cuboctahedra, edges with eight equivalent PuBi12 cuboctahedra, edges with sixteen equivalent BiPu4Bi8 cuboctahedra, faces with four equivalent PuBi12 cuboctahedra, and faces with eight equivalent BiPu4Bi8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.59 Å) Pu–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Pu and eight Bi atoms to form distorted BiPu4Bi8 cuboctahedra that share corners with twelve equivalent BiPu4Bi8 cuboctahedra, edges with eight equivalent PuBi12 cuboctahedra, edges with eight equivalent BiPu4Bi8 cuboctahedra, faces with four equivalent PuBi12 cuboctahedra, and faces with ten equivalent BiPu4Bi8 cuboctahedra. There are four shorter (3.26 Å) and four longer (3.59 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pu and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PaBi3 by Materials Project

PaBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pa is bonded to twelve Bi atoms to form PaBi12 cuboctahedra that share corners with four equivalent PaBi12 cuboctahedra, edges with eight equivalent PaBi12 cuboctahedra, edges with sixteen equivalent BiPa4Bi8 cuboctahedra, faces with four equivalent PaBi12 cuboctahedra, and faces with eight equivalent BiPa4Bi8 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.59 Å) Pa–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Pa and eight Bi atoms to form distorted BiPa4Bi8 cuboctahedra that share corners with twelve equivalent BiPa4Bi8 cuboctahedra, edges with eight equivalent PaBi12 cuboctahedra, edges with eight equivalent BiPa4Bi8 cuboctahedra, faces with four equivalent PaBi12 cuboctahedra, and faces with ten equivalent BiPa4Bi8 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.59 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pa and eight equivalent Bi atoms.

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Materials Data on ZnBi3 by Materials Project

ZnBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Zn–Bi bond lengths are 3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Zn and eight Bi atoms to form a mixture of distorted edge, face, and corner-sharing BiZn4Bi8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.57 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmBi3 by Materials Project

TmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Bi atoms to form TmBi12 cuboctahedra that share corners with four equivalent TmBi12 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with sixteen equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with eight equivalent BiTm4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Tm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Tm and eight Bi atoms to form distorted BiTm4Bi8 cuboctahedra that share corners with twelve equivalent BiTm4Bi8 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with eight equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with ten equivalent BiTm4Bi8 cuboctahedra. 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 Tm and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScBi3 by Materials Project

ScBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Bi atoms to form ScBi12 cuboctahedra that share corners with four equivalent ScBi12 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with sixteen equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with eight equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.56 Å) Sc–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Sc and eight Bi atoms to form distorted BiSc4Bi8 cuboctahedra that share corners with twelve equivalent BiSc4Bi8 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with eight equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with ten equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.56 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeBi3 by Materials Project

GeBi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ge is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Ge–Bi bond lengths are 3.35 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a body-centered cubic geometry to four equivalent Ge and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.35 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 Nd(NiBi)2 by Materials Project

Nd(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.34 Å) and four longer (3.62 Å) Nd–Ni bond lengths. There are a spread of Nd–Bi bond distances ranging from 3.49–3.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Bi atoms. There are one shorter (2.57 Å) and four longer (2.66 Å) Ni–Bi bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Nd and five Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SnBi3 by Materials Project

SnBi3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sn is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Sn–Bi bond lengths are 3.42 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.42 Å. In the second Bi site, Bi is bonded in a body-centered cubic geometry to eight equivalent Bi atoms.

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