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DOE OSTI2020

Materials Data on Ho5NiBi2 by Materials Project

Ho5NiBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Ni and four equivalent Bi atoms. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.23 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 square pyramids. The Ho–Ni bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Bi atoms. There are one shorter (2.77 Å) and one longer (2.83 Å) Ho–Ni bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Ho–Bi bond lengths. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Bi is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.06–3.32 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.03–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mg atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2(BiO3)3 by Materials Project

KBa2(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (3.09 Å) and six longer (3.19 Å) K–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.18 Å) and three longer (2.22 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three equivalent Ba2+, and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.33+ atoms to form a mixture of distorted corner and face-sharing OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on Ho5CoBi2 by Materials Project

Ho5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoCoBi4 trigonal bipyramids. The Ho–Co bond length is 2.69 Å. All Ho–Bi bond lengths are 3.20 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Ho–Co bond length is 2.66 Å. There are two shorter (3.24 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ho–Co bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.36–3.53 Å. In the fourth Ho site, Ho is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoCoBi4 trigonal bipyramids. The Ho–Co bond length is 2.98 Å. There are two shorter (3.15 Å) and two longer (3.19 Å) Ho–Bi bond lengths. Co is bonded to seven Ho atoms to form distorted edge-sharing CoHo7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(BiO3)3 by Materials Project

K2Ba(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (2.95 Å) and six longer (3.05 Å) Ba–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.15 Å) and three longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K, one Ba, and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OK3BaBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with twenty-two OK2Ba2Bi2 octahedra, edges with four equivalent OK3BaBi2 octahedra, and faces with eight OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
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Materials Data on BiN3O14 by Materials Project

(BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two trioxidane molecules and two BiN3O11 clusters. In each BiN3O11 cluster, Bi is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.56 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Bi and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Bi by Materials Project

Mg16Al12Bi is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to seven Mg, five Al, and one Bi atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.14 Å. The Mg–Bi bond length is 3.55 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Bi atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.32 Å. The Mg–Bi bond length is 3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Bi atom. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.28 Å. The Mg–Bi bond length is 3.21 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (3.11 Å) and two longer (3.13 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.19 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Bi atom. There are one shorter (2.78 Å) and one longer (2.82 Å) Al–Al bond lengths. The Al–Bi bond length is 3.18 Å. Bi is bonded in a 10-coordinate geometry to seven Mg and six equivalent Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BiN3O14 by Materials Project

(BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three hydrogen peroxide molecules and one BiN3O11 cluster. In the BiN3O11 cluster, Bi is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.81 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one Bi and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Bi and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Bi2Pd by Materials Project

Ho5PdBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Bi atoms to form distorted edge-sharing HoBi4Pd square pyramids. The Ho–Pd bond length is 2.97 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Bi atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) Ho–Pd bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.33–3.59 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2NO6 by Materials Project

Bi2O3NO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NO3 clusters and two Bi2O3 sheets oriented in the (0, 0, 1) direction. In each NO3 cluster, N5+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.16 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In each Bi2O3 sheet, there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SnBi3Te4 by Materials Project

(SnBi2Te3)2SnBi5Te6 is MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SnBi2Te3 sheet oriented in the (0, 0, 1) direction and one SnBi5Te6 sheet oriented in the (0, 0, 1) direction. In the SnBi2Te3 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Sn–Te bond distances ranging from 3.00–3.37 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sn–Te bond distances ranging from 3.02–3.36 Å. There are four inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.56–3.61 Å. In the third Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.14–3.23 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second Te2- site, Te2- is bonded to three Sn2+ and three Bi2+ atoms to form TeSn3Bi3 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSn3Bi3 octahedra and edges with nine TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the SnBi5Te6 sheet, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Sn–Te bond distances ranging from 3.03–3.36 Å. There are five inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.05–3.35 Å. In the second Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.57–3.63 Å. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.59–3.65 Å. In the fourth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Te bond distances ranging from 3.10–3.26 Å. In the fifth Bi2+ site, Bi2+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Te bond distances ranging from 3.15–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi2+ atoms to form TeSn2Bi4 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to one Sn2+ and five Bi2+ atoms to form TeSnBi5 octahedra that share corners with three equivalent TeBi6 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to one Sn2+ and two equivalent Bi2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi2+ atom. In the fifth Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth Te2- site, Te2- is bonded to six Bi2+ atoms to form distorted TeBi6 octahedra that share corners with three equivalent TeSnBi5 octahedra and edges with nine TeSn2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReBi9O17 by Materials Project

Bi9ReO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.96 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.81 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 2.12–3.02 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.64 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 2.18–2.68 Å. In the seventh 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 2.17–2.53 Å. In the eighth 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 2.15–2.41 Å. In the ninth 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 2.11–2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. 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 three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four 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.

36 MATERIALS SCIENCE↗
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Materials Data on HfBi by Materials Project

HfBi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Hf–Bi bond distances ranging from 2.91–3.08 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.04–3.26 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaSrBi3 by Materials Project

BaSrBi3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnna 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 3.63–3.94 Å. Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.40–3.67 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Sr atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ba and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSr2(BiO3)3 by Materials Project

KSr2(BiO3)3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (3.06 Å) and six longer (3.24 Å) K–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–3.26 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are three shorter (2.14 Å) and three longer (2.23 Å) Bi–O bond lengths. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Bi–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Sr2+, and two equivalent Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three equivalent Sr2+, and two Bi+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2ZnBi2 by Materials Project

Sr2ZnBi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded in a 3-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.37–3.77 Å. Zn is bonded in a distorted trigonal planar geometry to three equivalent Bi atoms. There are two shorter (2.78 Å) and one longer (2.79 Å) Zn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Sr atoms. In the second Bi site, Bi is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg6Bi by Materials Project

Mg6LaBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Bi atoms to form MgLa2Mg8Bi2 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with four equivalent BiLa2Mg10 cuboctahedra, corners with ten equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Mg–La bond lengths. There are one shorter (3.47 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent La, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.32 Å. Both Mg–La bond lengths are 3.40 Å. Both Mg–Bi bond lengths are 3.35 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent La atoms. Both Mg–Mg bond lengths are 3.19 Å. Both Mg–La bond lengths are 3.40 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.40 Å. La is bonded to ten Mg and two equivalent Bi atoms to form distorted LaMg10Bi2 cuboctahedra that share corners with four equivalent BiLa2Mg10 cuboctahedra, corners with six equivalent LaMg10Bi2 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent BiLa2Mg10 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra. Both La–Bi bond lengths are 3.19 Å. Bi is bonded to ten Mg and two equivalent La atoms to form distorted BiLa2Mg10 cuboctahedra that share corners with four equivalent LaMg10Bi2 cuboctahedra, corners with six equivalent BiLa2Mg10 cuboctahedra, corners with eight equivalent MgLa2Mg8Bi2 cuboctahedra, edges with two equivalent LaMg10Bi2 cuboctahedra, edges with four equivalent MgLa2Mg8Bi2 cuboctahedra, faces with two equivalent LaMg10Bi2 cuboctahedra, faces with two equivalent BiLa2Mg10 cuboctahedra, and faces with four equivalent MgLa2Mg8Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Bi by Materials Project

CsMg6Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Bi atoms to form a mixture of face and corner-sharing CsMg10Bi2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.50–3.62 Å. Both Cs–Bi bond lengths are 3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.51 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, three Mg, and two equivalent Bi atoms. The Mg–Mg bond length is 3.19 Å. Both Mg–Bi bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Bi atoms. Both Mg–Bi bond lengths are 3.46 Å. Bi is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms.

36 MATERIALS SCIENCE↗