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Materials Data on Bi5(S2Cl)3 by Materials Project

Bi5(S2Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.36 Å. There are one shorter (3.21 Å) and one longer (3.29 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.19 Å. There are a spread of Bi–Cl bond distances ranging from 2.80–3.41 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.49 Å. There are a spread of Bi–Cl bond distances ranging from 3.19–3.43 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.64–3.55 Å. The Bi–Cl bond length is 3.30 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.76–3.25 Å. The Bi–Cl bond length is 3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.34 Å. There are a spread of Bi–Cl bond distances ranging from 3.15–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 2.94–3.21 Å. In the eighth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.79–2.99 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.65–3.44 Å. The Bi–Cl bond length is 3.31 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.24 Å. There are one shorter (2.95 Å) and one longer (3.04 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.48 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to six S2- and two Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.40 Å. There are one shorter (2.95 Å) and one longer (3.01 Å) Bi–Cl bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five S2- and one Cl1- atom. There are a spread of Bi–S bond distances ranging from 2.70–3.13 Å. The Bi–Cl bond length is 3.21 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.25 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.12 Å. There are a spread of Bi–Cl bond distances ranging from 2.66–3.18 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.64–2.76 Å. There are a spread of Bi–Cl bond distances ranging from 3.04–3.51 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.60–3.42 Å. There are a spread of Bi–Cl bond distances ranging from 2.93–3.42 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four S2- and three Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.41 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.52 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four S2- and four Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.21 Å. There are a spread of Bi–Cl bond distances ranging from 2.77–3.50 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to three S2- and five Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.26 Å. There are a spread of Bi–Cl bond distances ranging from 2.85–3.23 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.33 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Bi3+ and one Cl1- atom. The S–Cl bond length is 3.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Bi3+ and one Cl1- atom. The S–Cl bond length is 3.39 Å. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Bi3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Bi3+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9AuBr9 by Materials Project

AuBi9Br9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi9Br9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a distorted pentagonal pyramidal geometry to six Bi+1.11+ atoms. There are a spread of Au–Bi bond distances ranging from 2.87–2.93 Å. There are nine inequivalent Bi+1.11+ sites. In the first Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.40 Å) and one longer (3.45 Å) Bi–Br bond lengths. In the second Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.39 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the third Bi+1.11+ site, Bi+1.11+ is bonded in a single-bond geometry to one Au1- atom. In the fourth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted T-shaped geometry to one Au1- and two Br1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the fifth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–3.06 Å. In the sixth Bi+1.11+ site, Bi+1.11+ is bonded in a 2-coordinate geometry to one Au1- and one Br1- atom. The Bi–Br bond length is 3.41 Å. In the seventh Bi+1.11+ site, Bi+1.11+ is bonded in a 3-coordinate geometry to one Au1- and two Br1- atoms. There are one shorter (3.41 Å) and one longer (3.43 Å) Bi–Br bond lengths. In the eighth Bi+1.11+ site, Bi+1.11+ is bonded in a distorted square co-planar geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.83–3.20 Å. In the ninth Bi+1.11+ site, Bi+1.11+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.85–3.09 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Bi+1.11+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Bi+1.11+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Bi+1.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Bi+1.11+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Bi+1.11+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+1.11+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.11+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZnBi2 by Materials Project

SrZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight equivalent SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five equivalent SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the third Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the second Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the third Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. In the fourth Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnBi2 by Materials Project

BaZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. Zn is bonded to four Bi atoms to form a mixture of edge and corner-sharing ZnBi4 tetrahedra. All Zn–Bi bond lengths are 2.90 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtBr12)3 by Materials Project

Bi20(PtBr12)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi20(PtBr12)3 clusters. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.81–3.24 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.08 Å. In the third Bi+2.10+ site, Bi+2.10+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.83–3.02 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.87 Å) and two longer (3.05 Å) Bi–Br bond lengths. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.03 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.24 Å) Bi–Br bond lengths. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four equivalent BiPtBr4 square pyramids. There are two shorter (2.88 Å) and two longer (3.08 Å) Bi–Br bond lengths. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3InBi2 by Materials Project

Na3InBi2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.75 Å. There are a spread of Na–Bi bond distances ranging from 3.21–3.37 Å. In the second Na site, Na is bonded to four Bi atoms to form distorted corner-sharing NaBi4 tetrahedra. There are a spread of Na–Bi bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to one In and five Bi atoms. The Na–In bond length is 3.70 Å. There are a spread of Na–Bi bond distances ranging from 3.39–3.66 Å. In the fourth Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.87 Å. There are a spread of Na–Bi bond distances ranging from 3.48–3.54 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to two In and five Bi atoms. There are one shorter (3.65 Å) and one longer (3.73 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.39–3.72 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.75 Å. In the seventh Na site, Na is bonded to one In and four Bi atoms to form a mixture of distorted edge and corner-sharing NaInBi4 tetrahedra. The Na–In bond length is 3.73 Å. There are a spread of Na–Bi bond distances ranging from 3.25–3.32 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Na–Bi bond distances ranging from 3.48–3.77 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to two In and four Bi atoms. There are one shorter (3.61 Å) and one longer (3.67 Å) Na–In bond lengths. There are a spread of Na–Bi bond distances ranging from 3.47–3.58 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to one Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.08–3.15 Å. In the second In site, In is bonded in a 6-coordinate geometry to two Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.10–3.17 Å. In the third In site, In is bonded in a 4-coordinate geometry to five Na and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.11–3.18 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to six Na and two equivalent In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to seven Na and two In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12PtCl12 by Materials Project

PtBi7Cl12(Bi)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five bismuth molecules and one PtBi7Cl12 cluster. In the PtBi7Cl12 cluster, Pt2- is bonded in an octahedral geometry to six Bi+1.17+ atoms. There are five shorter (2.75 Å) and one longer (2.76 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.83 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.79–2.84 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.41 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.85 Å. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.80–2.83 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded to one Pt2- and four Cl1- atoms to form a mixture of corner and edge-sharing BiPtCl4 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.78–2.86 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13Bi11O36 by Materials Project

Ba13Bi11O36 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ba–O bond lengths are 2.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. There are six inequivalent Bi+4.18+ sites. In the first Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the second Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the third Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the fourth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the fifth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the sixth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.18+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Bi23O40 by Materials Project

Sr7Bi23O40 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr7Bi23O40 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are eight inequivalent Bi+2.87+ sites. In the first Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Bi–O bond lengths. In the second Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.08–2.41 Å. In the third Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.07–2.50 Å. In the fourth Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.09–2.40 Å. In the sixth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.08–2.45 Å. In the seventh Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.09–2.39 Å. In the eighth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the twelfth O2- site, O2- is bonded to three Sr2+ and one Bi+2.87+ atom to form OSr3Bi tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with three OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and edges with three OSrBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(Bi2Te3)2 by Materials Project

CsBi4Te6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.80–4.21 Å. There are eight inequivalent Bi+2.75+ sites. In the first Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with seven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Te bond distances ranging from 3.03–3.45 Å. In the second Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.14–3.27 Å. In the third Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, a cornercorner with one BiTe5 square pyramid, and edges with eleven BiTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Te bond distances ranging from 3.09–3.32 Å. In the fourth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with seven BiTe6 octahedra, and edges with four BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.04–3.44 Å. In the fifth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–Te bond distances ranging from 3.04–3.45 Å. In the sixth Bi+2.75+ site, Bi+2.75+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three BiTe6 octahedra, edges with five BiTe6 octahedra, and edges with two equivalent BiTe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Bi–Te bond distances ranging from 3.00–3.40 Å. In the seventh Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with two equivalent BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Te bond distances ranging from 3.06–3.45 Å. In the eighth Bi+2.75+ site, Bi+2.75+ is bonded to five Te2- atoms to form BiTe5 square pyramids that share a cornercorner with one BiTe6 octahedra, corners with two equivalent BiTe5 square pyramids, edges with four BiTe6 octahedra, and edges with three BiTe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Te bond distances ranging from 3.09–3.55 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with eight TeBi6 octahedra, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the second Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with three TeCs2Bi4 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, and edges with three TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.58 Å. In the fourth Te2- site, Te2- is bonded to two equivalent Cs1+ and four Bi+2.75+ atoms to form TeCs2Bi4 octahedra that share corners with two equivalent TeBi6 octahedra, corners with four TeCsBi4 trigonal bipyramids, and edges with seven TeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share corners with four TeBi6 octahedra, edges with nine TeBi6 octahedra, and edges with two equivalent TeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth Te2- site, Te2- is bonded to six Bi+2.75+ atoms to form TeBi6 octahedra that share a cornercorner with one TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, edges with four TeBi6 octahedra, and edges with three TeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Bi+2.75+ atoms to form distorted TeCsBi4 trigonal bipyramids that share corners with five TeBi6 octahedra, corners with two equivalent TeCsBi4 trigonal bipyramids, and edges with five TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 5–35°. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. In the ninth Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Cs1+, two equivalent Bi+2.75+, and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.67 Å. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi+2.75+ atoms. In the eleventh Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Bi+2.75+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Bi+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Cl7 by Materials Project

BiBi11Cl14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four bismuth molecules and one Bi11Cl14 framework. In the Bi11Cl14 framework, there are eight inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.62–3.06 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.92 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.27 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.64–3.32 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are two shorter (3.41 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.14–3.44 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.48 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.47 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Bi9O14)2 by Materials Project

CdCd(Bi9O14)4 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cd(Bi9O14)4 framework. In the Cd(Bi9O14)4 framework, Cd2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.75 Å) Cd–O bond lengths. There are thirty-six 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 2.20–2.89 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 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 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 2.20–2.72 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 2.14–2.73 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 2.15–2.93 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 2.14–3.03 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 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 2.18–2.85 Å. In the tenth Bi3+ site, Bi3+ 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 2.10–2.68 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 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 2.18–3.01 Å. In the thirteenth Bi3+ site, Bi3+ 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 2.16–2.40 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. In the fifteenth 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 2.23–2.83 Å. In the sixteenth 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 2.16–2.69 Å. In the seventeenth 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 2.21–2.92 Å. In the eighteenth 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 2.24–2.40 Å. In the nineteenth 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 2.17–2.71 Å. In the twentieth 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 2.17–2.71 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.51 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the twenty-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 2.14–2.46 Å. In the twenty-fourth 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 2.21–2.50 Å. In the twenty-fifth 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 2.21–2.34 Å. In the twenty-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 2.14–2.96 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.58 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.67 Å. In the thirtieth 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 2.16–2.86 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.96 Å. In the thirty-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 2.17–2.78 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.98 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.91 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Bi3+ and two O2- atoms. There are one shorter (1.51 Å) and one longer (2.55 Å) O–O bond lengths. 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 three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. 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 3-coordinate geometry to three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fiftieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the fifty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Bi3+ and one O2- atom. In the fifty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(BiO2)7 by Materials Project

La2(BiO2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one La2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with three BiO5 square pyramids and corners with three BiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. There are seven inequivalent Bi+3.14+ sites. In the first Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.17–2.69 Å. In the second Bi+3.14+ site, Bi+3.14+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.67 Å. In the third Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Bi–O bond distances ranging from 2.15–2.71 Å. In the fourth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. In the fifth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the sixth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Bi–O bond distances ranging from 2.16–2.64 Å. In the seventh Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.16–2.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the third O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.14+ atoms. In the sixth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.14+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the tenth O2- site, O2- is bonded to one La3+ and three Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLaBi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(BiO2)7 by Materials Project

Dy2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Dy2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.38–2.62 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.57 Å. There are seven inequivalent Bi+3.14+ sites. In the first Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.41 Å) Bi–O bond lengths. In the second Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. In the third Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the fifth Bi+3.14+ site, Bi+3.14+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. In the sixth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.53 Å. In the seventh Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form a mixture of edge and corner-sharing ODy3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the third O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the sixth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form ODy3Bi tetrahedra that share corners with ten ODy2Bi2 tetrahedra and edges with six ODy3Bi tetrahedra. In the eighth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form ODyBi3 tetrahedra that share corners with ten ODy3Bi tetrahedra and edges with six OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.14+ atoms to form distorted OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three ODyBi3 tetrahedra. In the tenth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form distorted ODyBi3 tetrahedra that share corners with eleven ODy3Bi tetrahedra and edges with four ODyBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form distorted ODy2Bi2 tetrahedra that share corners with twelve ODy3Bi tetrahedra and edges with five ODyBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(BiO2)7 by Materials Project

Nd2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Nd2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.65 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. There are seven inequivalent Bi+3.29+ sites. In the first Bi+3.29+ site, Bi+3.29+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the second Bi+3.29+ site, Bi+3.29+ 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 2.12–2.47 Å. In the third Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.58 Å. In the fourth Bi+3.29+ site, Bi+3.29+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.26 Å. In the fifth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.78 Å. In the sixth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. In the seventh Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO4 tetrahedra, corners with two equivalent BiO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form distorted ONd2Bi2 tetrahedra that share corners with twelve ONd2Bi2 tetrahedra, edges with three ONdBi3 tetrahedra, and edges with two equivalent ONdBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.29+ atoms. In the fourth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with seven ONd2Bi2 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with three ONdBi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONdBi3 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.29+ atoms to form distorted OBi4 tetrahedra that share corners with seven ONd2Bi2 tetrahedra and edges with three ONdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, edges with five ONdBi3 tetrahedra, and an edgeedge with one ONdBi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with five ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form ONdBi3 tetrahedra that share corners with nine ONdBi3 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with six ONd2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 trigonal pyramids that share corners with six ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form ONd2Bi2 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONd3Bi tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with five ONd3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7I2 by Materials Project

Bi7I2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are seven inequivalent Bi sites. In the first Bi site, Bi is bonded to six Bi atoms to form distorted edge-sharing BiBi6 octahedra. There are a spread of Bi–Bi bond distances ranging from 3.08–3.65 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. Both Bi–Bi bond lengths are 3.07 Å. In the third Bi site, Bi is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (3.10 Å) and two longer (3.65 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing BiBi6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–Bi bond distances ranging from 3.08–3.63 Å. In the fifth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. There are one shorter (3.10 Å) and one longer (3.20 Å) Bi–I bond lengths. In the sixth Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three equivalent I atoms. There are two shorter (3.64 Å) and one longer (3.69 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 6-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.06 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6As9Se4S10(O4F13)5 by Materials Project

Bi6As9S8O16F65(Se)4(SO2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two sulfur dioxide molecules; one tetraselenetane molecule; and one Bi6As9S8O16F65 ribbon oriented in the (1, 0, 0) direction. In the Bi6As9S8O16F65 ribbon, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to two O and seven F atoms. There are one shorter (2.73 Å) and one longer (2.81 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.18–2.81 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.78 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.73 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to one O and eight F atoms. The Bi–O bond length is 2.71 Å. There are a spread of Bi–F bond distances ranging from 2.19–2.75 Å. There are five inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the fourth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.80 Å. In the fifth As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.79 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the second S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.45 Å. In the third S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S site, S is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Bi and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. There are thirty-three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the seventeenth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-third F site, F is bonded in a bent 150 degrees geometry to two Bi atoms. In the twenty-fourth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one As atom. In the twenty-sixth F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one As atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Bi and one As atom. In the twenty-ninth F site, F is bonded in a single-bond geometry to one As atom. In the thirtieth F site, F is bonded in a single-bond geometry to one As atom. In the thirty-first F site, F is bonded in a linear geometry to two Bi atoms. In the thirty-second F site, F is bonded in a distorted single-bond geometry to one Bi and one As atom. In the thirty-third F site, F is bonded in a linear geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Bi7Ru(BrCl4)2 by Materials Project

RuBi7Br2(AlCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and two RuBi7Br2 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each RuBi7Br2 cluster, Ru is bonded in a 9-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.91 Å. There are a spread of Ru–Bi bond distances ranging from 2.82–2.97 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.15–3.22 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Bi–Br bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are one shorter (3.10 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru, three Bi, and one Br atom. The Bi–Bi bond length is 3.07 Å. The Bi–Br bond length is 3.40 Å. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to one Ru and three Bi atoms. The Bi–Bi bond length is 3.09 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Ru and three Bi atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to three Bi atoms.

36 MATERIALS SCIENCE↗