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DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.98 Å) Ti–O bond length. 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 1.80–2.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.89 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with eight equivalent BiO12 cuboctahedra, faces with five equivalent BiO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.51–2.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Bi2S5 by Materials Project

Tl4Bi2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.27 Å. In the second Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.94–3.17 Å. In the third Tl1+ site, Tl1+ is bonded to five S2- atoms to form TlS5 square pyramids that share corners with four equivalent BiS6 octahedra, edges with four BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Tl–S bond distances ranging from 2.96–3.22 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent BiS6 octahedra, edges with three BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Tl–S bond distances ranging from 2.92–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with four equivalent TlS5 square pyramids, edges with four BiS6 octahedra, and edges with four TlS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.69–3.11 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with six BiS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tl1+ and three Bi3+ atoms to form STl3Bi3 octahedra that share corners with six STl2Bi4 octahedra and edges with ten STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the second S2- site, S2- is bonded to four Tl1+ and two equivalent Bi3+ atoms to form distorted STl4Bi2 octahedra that share corners with five STl2Bi4 octahedra and edges with ten STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. In the third S2- site, S2- is bonded to two equivalent Tl1+ and four Bi3+ atoms to form STl2Bi4 octahedra that share corners with four STl3Bi3 octahedra and edges with eleven STl2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth S2- site, S2- is bonded to five Tl1+ and one Bi3+ atom to form STl5Bi octahedra that share corners with four STl2Bi4 octahedra and edges with nine STl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. In the fifth S2- site, S2- is bonded to four Tl1+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing STl4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeBi2O5 by Materials Project

Bi2GeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ge4+ is bonded to five O2- atoms to form distorted corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.75–2.03 Å. There are two inequivalent Bi3+ sites. In the first 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 2.27–2.76 Å. In the second 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 2.19–2.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ge4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ge4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ge4+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ge4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi4ClO8 by Materials Project

Bi4TaO8Cl crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.23 Å) and one longer (2.32 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.35–3.55 Å. In the second 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 2.27–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Bi2S9 by Materials Project

In4Bi2S9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–S bond distances ranging from 2.55–2.88 Å. In the third In3+ site, In3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.24 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. There are two inequivalent Bi3+ sites. In the first 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 2.66–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fifth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiSe3 by Materials Project

BaBiSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.25–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.67- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.92 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.34 Å. In the second Bi3+ site, Bi3+ is bonded to six Se+1.67- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.76–3.42 Å. There are six inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded to one Ba2+ and five Bi3+ atoms to form distorted SeBaBi5 octahedra that share corners with four SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, and edges with seven SeBa4Bi trigonal bipyramids. In the second Se+1.67- site, Se+1.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Se+1.67- atoms. There are one shorter (2.65 Å) and two longer (2.97 Å) Se–Se bond lengths. In the third Se+1.67- site, Se+1.67- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Bi3+, and one Se+1.67- atom. In the fourth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa4Bi trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the fifth Se+1.67- site, Se+1.67- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi trigonal bipyramids that share corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with six SeBa4Bi trigonal bipyramids. In the sixth Se+1.67- site, Se+1.67- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three equivalent SeBaBi5 octahedra, corners with five SeBa4Bi trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, and edges with four SeBa4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3NF6 by Materials Project

Bi3NF6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five F1- atoms. There are one shorter (2.27 Å) and one longer (2.28 Å) Bi–N bond lengths. There are a spread of Bi–F bond distances ranging from 2.26–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.28–2.46 Å. N3- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing NBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Bi2O5 by Materials Project

K4Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 trigonal bipyramids, edges with five KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.74–2.98 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.73 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with four KO6 octahedra, and edges with four equivalent KO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.16 Å. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and one Bi3+ atom to form distorted OK4Bi trigonal bipyramids that share corners with three OK4Bi2 octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with three OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–81°. In the second O2- site, O2- is bonded to five K1+ and one Bi3+ atom to form distorted OK5Bi octahedra that share corners with two equivalent OK5Bi octahedra, corners with three OK3Bi2 trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three K1+ and two equivalent Bi3+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with four OK4Bi2 octahedra, a cornercorner with one OK4Bi trigonal bipyramid, edges with two OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–79°. In the fifth O2- site, O2- is bonded to four K1+ and two Bi3+ atoms to form distorted OK4Bi2 octahedra that share corners with two equivalent OK4Bi2 octahedra, corners with four OK3Bi2 trigonal bipyramids, edges with five OK5Bi octahedra, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnBi2S5 by Materials Project

Cs2Bi2MnS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.62 Å. In the second Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with five BiS6 octahedra, corners with three equivalent MnS4 tetrahedra, edges with four equivalent CsS6 octahedra, edges with five BiS6 octahedra, and an edgeedge with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Cs–S bond distances ranging from 3.48–3.65 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent CsS6 octahedra, corners with two equivalent MnS4 tetrahedra, an edgeedge with one CsS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of Mn–S bond distances ranging from 2.40–2.46 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CsS6 octahedra, edges with three equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Bi–S bond distances ranging from 2.66–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent CsS6 octahedra, edges with two equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Bi–S bond distances ranging from 2.78–2.98 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cs1+, one Mn2+, and two equivalent Bi3+ atoms to form distorted SCs3MnBi2 octahedra that share a cornercorner with one SCs3Bi3 octahedra, corners with four equivalent SCs2Bi3 square pyramids, edges with four SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form SCs3Bi3 octahedra that share a cornercorner with one SCs3MnBi2 octahedra, edges with six SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 16°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Mn2+, and two Bi3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 square pyramids that share corners with four equivalent SCs3MnBi2 octahedra, edges with four SCs3MnBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 4–47°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one Mn2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Au5F21 by Materials Project

Au5Bi2F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Au–F bond length. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–2.00 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Au–F bond length. Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.25–2.55 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Au3+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Au3+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au3+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Au3+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Au3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CdBi2S5 by Materials Project

Cs2Bi2CdS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.69 Å. In the second Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with five BiS6 octahedra, corners with three equivalent CdS4 tetrahedra, edges with four equivalent CsS6 octahedra, edges with five BiS6 octahedra, and an edgeedge with one CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cs–S bond distances ranging from 3.42–3.67 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CsS6 octahedra, corners with two equivalent CdS4 tetrahedra, an edgeedge with one CsS6 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CsS6 octahedra, edges with three equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Bi–S bond distances ranging from 2.62–3.49 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three equivalent CsS6 octahedra, edges with two equivalent CsS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Bi–S bond distances ranging from 2.74–3.06 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cs1+, one Cd2+, and two equivalent Bi3+ atoms to form distorted SCs3CdBi2 octahedra that share corners with six SCs3CdBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with five SCs3CdBi2 octahedra, edges with three equivalent SCs2Bi3 square pyramids, and a faceface with one SCs3CdBi2 octahedra. The corner-sharing octahedra tilt angles range from 2–69°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form SCs3Bi3 octahedra that share corners with three SCs3CdBi2 octahedra, edges with seven SCs3CdBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the third S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 square pyramids that share corners with six SCs3CdBi2 octahedra, edges with seven SCs3CdBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 3–47°. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Cd2+, and two Bi3+ atoms. In the fifth S2- site, S2- is bonded to three Cs1+, one Cd2+, and two equivalent Bi3+ atoms to form distorted SCs3CdBi2 octahedra that share corners with five SCs3CdBi2 octahedra, corners with four equivalent SCs2Bi3 square pyramids, edges with four SCs3CdBi2 octahedra, edges with two equivalent SCs2Bi3 square pyramids, and a faceface with one SCs3CdBi2 octahedra. The corner-sharing octahedra tilt angles range from 14–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(BiO3)4 by Materials Project

Bi4Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ti–O bond distances ranging from 1.87–2.01 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 1.79–2.33 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.10 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U8Bi2O19 by Materials Project

U8Bi2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.41 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.34–2.36 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are one shorter (2.35 Å) and seven longer (2.36 Å) U–O bond lengths. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.36 Å) U–O bond lengths. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.36 Å. In the eighth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.24–2.40 Å. There are two 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 2.34–2.52 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.33 Å) and four longer (2.50 Å) Bi–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OU2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OU2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OU4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with twelve OU2Bi2 tetrahedra and edges with six OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent U4+ and two equivalent Bi3+ atoms to form distorted OU2Bi2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OU2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4TlBiPb2O9 by Materials Project

Ba4TlPb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Ba–O bond lengths. Tl1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Tl–O bond lengths. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.20 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.19 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Bi2O5 by Materials Project

Li4Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.37 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.23 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.83 Å. There are two inequivalent Bi3+ sites. In the first 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 2.06–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Li1+ and two Bi3+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Bi3+ atom to form distorted OLi4Bi trigonal bipyramids that share corners with three equivalent OLi2Bi2 trigonal pyramids and an edgeedge with one OLi4Bi trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2CO5 by Materials Project

Bi2O2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two 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 2.33–2.65 Å. In the second 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 2.32–3.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBiB2O5 by Materials Project

LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.34 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBi2O5 by Materials Project

Bi2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Si4+ is bonded to five O2- atoms to form distorted corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.98 Å. There are two inequivalent Bi3+ sites. In the first 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 2.17–2.95 Å. In the second 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 2.25–2.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Si4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗