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DOE OSTI2020

Materials Data on Bi3Pd12Pb by Materials Project

Pd12PbBi3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with fourteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with three BiPd12 cuboctahedra, and faces with sixteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.90–2.94 Å. The Pd–Pb bond length is 2.90 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Pd–Bi bond lengths. In the second Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.00 Å. There are one shorter (2.89 Å) and one longer (2.95 Å) Pd–Pb bond lengths. Both Pd–Bi bond lengths are 2.94 Å. In the third Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.99 Å. There are a spread of Pd–Bi bond distances ranging from 2.88–2.98 Å. In the fourth Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. Both Pd–Pb bond lengths are 2.93 Å. Both Pd–Bi bond lengths are 2.97 Å. In the fifth Pd site, Pd is bonded to eight Pd and four Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with four PdBi2Pd8Pb2 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, corners with four equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi3Pd8Pb cuboctahedra, faces with six BiPd12 cuboctahedra, and faces with twelve PdBi3Pd8Pb cuboctahedra. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded to eight Pd, one Pb, and three Bi atoms to form PdBi3Pd8Pb cuboctahedra that share corners with eight equivalent BiPd12 cuboctahedra, corners with ten PdBi3Pd8Pb cuboctahedra, edges with eighteen PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. The Pd–Pb bond length is 2.93 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Pd–Bi bond lengths. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent PbPd12 cuboctahedra, corners with two equivalent BiPd12 cuboctahedra, corners with eight PdBi2Pd8Pb2 cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with six BiPd12 cuboctahedra, edges with sixteen PdBi3Pd8Pb cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra. In the second Bi site, Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with two equivalent BiPd12 cuboctahedra, corners with sixteen PdBi3Pd8Pb cuboctahedra, edges with two equivalent PbPd12 cuboctahedra, edges with four BiPd12 cuboctahedra, edges with twelve PdBi3Pd8Pb cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four BiPd12 cuboctahedra, and faces with fourteen PdBi3Pd8Pb cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight 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 eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. 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 eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. In the sixth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. All Mg–Bi bond lengths are 3.25 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, and faces with twenty MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiBi6Rh by Materials Project

RhNiBi6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two RhNiBi6 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a 9-coordinate geometry to two equivalent Ni and seven Bi atoms. Both Rh–Ni bond lengths are 2.76 Å. There are a spread of Rh–Bi bond distances ranging from 2.79–2.83 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Rh and seven Bi atoms. There are a spread of Ni–Bi bond distances ranging from 2.71–2.93 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to two equivalent Rh and one Ni atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to one Rh and two equivalent Ni atoms. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Rh and one Ni atom. In the fourth Bi site, Bi is bonded in a 3-coordinate geometry to one Rh and two equivalent Ni atoms. In the fifth Bi site, Bi is bonded in a distorted single-bond geometry to one Ni atom. In the sixth Bi site, Bi is bonded in a single-bond geometry to one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Bi3 by Materials Project

V4Bi3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/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 a spread of V–V bond distances ranging from 2.39–2.59 Å. There are a spread of V–Bi bond distances ranging from 2.95–3.13 Å. In the second V site, V is bonded in a 6-coordinate geometry to one V and six Bi atoms. The V–V bond length is 2.79 Å. There are a spread of V–Bi bond distances ranging from 2.82–2.90 Å. In the third V site, V is bonded in a 7-coordinate geometry to four V and five Bi atoms. Both V–V bond lengths are 2.91 Å. There are a spread of V–Bi bond distances ranging from 2.86–2.95 Å. In the fourth V site, V is bonded in a 8-coordinate geometry to two equivalent V and six Bi atoms. There are two shorter (2.76 Å) and four longer (2.90 Å) V–Bi bond lengths. In the fifth V site, V is bonded in a 12-coordinate geometry to eight V and four Bi atoms. There are two shorter (2.76 Å) and two longer (2.88 Å) V–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight V atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six V atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Beyond Volume Variation: Anisotropic and Protrusive Lithiation in Bismuth Nanowire

Materials storing energy via an alloying reaction are promising anode candidates in rechargeable lithium-ion batteries (LIBs) due to their much higher energy density than the current graphite anode. Until now, the volumetric expansion of such electrode particles during lithiation has been considered as solely responsible for cycling-induced structural failure. Here, we report different structural failure mechanisms using single-crystalline bismuth nanowires as the alloying-based anode. The Li–Bi alloying process exhibits a two-step transition, that is, Bi–Li 1 Bi and Li 1 Bi–Li 3 Bi. Interestingly, the Bi–Li 1 Bi phase transition occurs not only in the bulk Bi nanowire but also on the particle surface showing its characteristic behavior. The bulk alloying kinetics favors a Bi-(012)-facilitated anisotropic lithiation, whose mechanism and energetics are further studied using the density functional theory calculations. More importantly, the protrusion of Li 1 Bi nanograins as a result of anisotropic Li–Bi alloying is found to dominate the surface morphology of Bi particles. The growth kinetics of Li 1 Bi protrusions is understood atomically with the identification of two different controlling mechanisms, that is, the dislocation-assisted strain relaxation at the Bi/Li 1 Bi interface and the short-range migration of Bi supporting the off-Bi growth of Li 1 Bi. As loosely rooted to the bulk substrate and easily peeled off and detached into the electrolyte, these nanoscale protrusions developed during battery cycling are believed to be an important factor responsible for the capacity decay of such alloying-based anodes at the electrode level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Bi2(PSe3)3 by Materials Project

Bi2(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Bi2(PSe3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.82–3.55 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.86–3.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Bi+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4I2O5 by Materials Project

Bi4O5I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.16 Å. There are one shorter (3.60 Å) and two longer (3.80 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four I1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–I bond distances ranging from 3.62–3.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are one shorter (3.27 Å) and one longer (3.84 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. The Bi–I bond length is 3.46 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. The Bi–I bond length is 3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. There are a spread of Bi–I bond distances ranging from 3.33–3.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.31 Å. There are a spread of Bi–I bond distances ranging from 3.57–3.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are a spread of Bi–I bond distances ranging from 3.60–3.72 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.64 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 3.91 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.90 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and two equivalent I1- atoms. There are one shorter (3.63 Å) and one longer (3.86 Å) O–I bond lengths. 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 to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.89 Å) and one longer (3.90 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.88 Å) and one longer (4.00 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.97 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.83 Å) and one longer (3.92 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to seven Bi3+ and five I1- atoms. There are a spread of I–I bond distances ranging from 4.04–4.36 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Bi3+, six O2-, and five I1- atoms. Both I–I bond lengths are 4.40 Å. In the third I1- site, I1- is bonded in a 8-coordinate geometry to seven Bi3+, six O2-, and five I1- atoms. There are a spread of I–I bond distances ranging from 4.14–4.32 Å. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Bi3+, one O2-, and three equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(BiO4)3 by Materials Project

Sr5(BiO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to six O atoms to form SrO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Sr–O bond distances ranging from 2.40–2.45 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.17 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent SrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are four shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of Bi–O bond distances ranging from 2.10–2.28 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Sr and one Bi atom to form distorted corner-sharing OSr3Bi tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Sr and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to three Sr and two Bi atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to four Sr and one Bi atom. In the sixth O site, O is bonded to two Sr and two Bi atoms to form distorted corner-sharing OSr2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(P2O9)3 by Materials Project

Bi8(P2O9)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.39 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 2.06–3.02 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 2.11–3.01 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.92 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 2.14–2.64 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 2.15–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.99 Å. In the eighth 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 2.16–2.56 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 2.10–2.60 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.97 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the thirteenth 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 2.10–2.23 Å. In the fourteenth 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 2.05–2.68 Å. In the fifteenth 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 2.06–2.60 Å. In the sixteenth 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 2.28–3.04 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.72 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.68 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.74 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.73 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.66 Å. In the twelfth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to 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 trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. 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 distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Bi3+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. The O–O bond length is 2.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two O2- atoms. The O–O bond length is 1.50 Å. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi16O25 by Materials Project

Bi16O25 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Bi+3.12+ sites. In the first Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the second Bi+3.12+ site, Bi+3.12+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.64 Å. In the third Bi+3.12+ site, Bi+3.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the second O2- site, O2- is bonded to four Bi+3.12+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.12+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi+3.12+ atoms to form edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTi12(Bi5O16)3 by Materials Project

NdTi12(Bi5O16)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.58 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.43 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.41 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.84–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.37 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 2.24–2.69 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 2.24–2.69 Å. 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 2.24–2.69 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 2.22–2.64 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 2.22–2.64 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 2.22–2.65 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 2.23–2.66 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.91 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.83 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.86 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 2.33–2.52 Å. In the thirteenth 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 2.31–2.53 Å. In the fourteenth 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 2.31–2.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.33 Å. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.45 Å. In the thirty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.33 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.20–3.36 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Mg and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.38 Å. In the third Bi site, Bi is bonded in a 7-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Bi3 by Materials Project

Sr2Bi3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.49–3.82 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.44–3.62 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Sr and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.35 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to five Sr and three Bi atoms. There are one shorter (3.14 Å) and one longer (3.46 Å) Bi–Bi bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(Bi2S3)3 by Materials Project

Ag(Bi2S3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.51 Å) and four longer (2.98 Å) Ag–S bond lengths. There are three inequivalent Bi+2.83+ sites. In the first Bi+2.83+ site, Bi+2.83+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.75–2.95 Å. In the second Bi+2.83+ site, Bi+2.83+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Bi–S bond distances ranging from 2.68–3.10 Å. In the third Bi+2.83+ site, Bi+2.83+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are one shorter (2.61 Å) and four longer (2.85 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Bi+2.83+ atoms to form SBi5 square pyramids that share corners with two equivalent SBi6 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with three equivalent SBi6 octahedra, and edges with four equivalent SBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.83+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SBi6 octahedra, corners with six SBi5 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.83+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.83+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded to six Bi+2.83+ atoms to form SBi6 octahedra that share corners with four equivalent SBi5 square pyramids, corners with two equivalent SAgBi3 tetrahedra, edges with two equivalent SBi6 octahedra, and edges with six equivalent SBi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na2SnBi3 by Materials Project

K3Na2SnBi3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 4.03 Å. There are a spread of K–Bi bond distances ranging from 3.72–3.96 Å. In the second K site, K is bonded in a 5-coordinate geometry to two equivalent Sn and five Bi atoms. Both K–Sn bond lengths are 3.94 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.88 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to one Sn and four equivalent Bi atoms to form distorted NaSnBi4 tetrahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, a cornercorner with one NaSn3Bi4 tetrahedra, an edgeedge with one SnK4Na4Bi4 cuboctahedra, and edges with five NaSnBi4 tetrahedra. The Na–Sn bond length is 3.72 Å. There are two shorter (3.20 Å) and two longer (3.42 Å) Na–Bi bond lengths. In the second Na site, Na is bonded to three equivalent Sn and four Bi atoms to form distorted NaSn3Bi4 tetrahedra that share corners with three NaSnBi4 tetrahedra, edges with three equivalent SnK4Na4Bi4 cuboctahedra, edges with three equivalent NaSnBi4 tetrahedra, and faces with two equivalent NaSn3Bi4 tetrahedra. There are two shorter (3.64 Å) and one longer (3.72 Å) Na–Sn bond lengths. There are two shorter (3.17 Å) and two longer (3.25 Å) Na–Bi bond lengths. Sn is bonded to four K, four Na, and four Bi atoms to form distorted SnK4Na4Bi4 cuboctahedra that share corners with two equivalent SnK4Na4Bi4 cuboctahedra, corners with two equivalent NaSnBi4 tetrahedra, edges with four NaSnBi4 tetrahedra, and faces with two equivalent SnK4Na4Bi4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.10 Å) Sn–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five K, two equivalent Na, and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to five K, three Na, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Bi9 by Materials Project

Bi9Ti8 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.97 Å) and four longer (2.99 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Bi atoms. There are a spread of Ti–Bi bond distances ranging from 2.83–3.10 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.13 Å) and four longer (3.18 Å) Ti–Bi bond lengths. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six Bi atoms. There are two shorter (2.88 Å) and four longer (2.96 Å) Ti–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Ti atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ti atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfBiO4 by Materials Project

HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.27–2.99 Å. The Bi–F bond length is 2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.61 Å. The Bi–F bond length is 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. The Bi–F bond length is 2.62 Å. In the fourth 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 2.21–2.93 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.30 Å. The Bi–F bond length is 2.67 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.14 Å. The Bi–F bond length is 2.69 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. The Bi–F bond length is 2.34 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.36 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Bi–F bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗