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DOE OSTI2020

Materials Data on Ag3Bi8S13 by Materials Project

Ag3Bi8S13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with four BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ag–S bond distances ranging from 2.67–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.53 Å) and four longer (2.91 Å) Ag–S bond lengths. There are four inequivalent Bi+2.88+ sites. In the first Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–S bond distances ranging from 2.70–3.01 Å. In the second Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–S bond distances ranging from 2.79–2.90 Å. In the third Bi+2.88+ site, Bi+2.88+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Bi–S bond distances ranging from 2.66–3.09 Å. In the fourth Bi+2.88+ site, Bi+2.88+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Bi–S bond distances ranging from 2.63–2.87 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with four equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, and edges with twelve SAg2Bi4 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to one Ag1+ and three Bi+2.88+ atoms to form distorted SAgBi3 tetrahedra that share a cornercorner with one SAg2Bi4 octahedra, corners with six SAg2Bi3 square pyramids, corners with three equivalent SAgBi3 tetrahedra, and edges with three equivalent SAg2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with five SAg2Bi4 octahedra, edges with ten SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi+2.88+ atoms to form distorted SAg2Bi3 square pyramids that share corners with two equivalent SAg2Bi3 square pyramids, corners with four equivalent SAgBi3 tetrahedra, edges with five equivalent SAg2Bi3 square pyramids, and edges with three equivalent SAgBi3 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.88+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi+2.88+ atoms to form SAg2Bi4 octahedra that share corners with three equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, a cornercorner with one SAgBi3 tetrahedra, edges with seven SAg2Bi4 octahedra, and edges with three equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh S2- site, S2- is bonded to one Ag1+ and four Bi+2.88+ atoms to form SAgBi4 square pyramids that share corners with three SAg2Bi4 octahedra, corners with two equivalent SAgBi3 tetrahedra, edges with five SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgBi by Materials Project

MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Bi atoms to form a mixture of distorted corner and face-sharing MgMg5Bi7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are a spread of Mg–Bi bond distances ranging from 3.34–3.62 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.16–3.30 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.19–3.44 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Mg and three equivalent Bi atoms. There are one shorter (3.26 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 12-coordinate geometry to six Mg and six Bi atoms. There are two shorter (3.37 Å) and one longer (3.63 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to seven Mg and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3(TeCl5)2 by Materials Project

Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.10 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.49–3.25 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.11 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.14 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Bi+2.67+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni8Bi8SI2 by Materials Project

Ni8Bi8SI2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.72–2.77 Å. The Ni–S bond length is 2.25 Å. In the second Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.72–2.75 Å. The Ni–S bond length is 2.30 Å. In the third Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.73–2.75 Å. The Ni–S bond length is 2.22 Å. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to four Bi and one S atom. There are a spread of Ni–Bi bond distances ranging from 2.72–2.75 Å. The Ni–S bond length is 2.28 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ni atoms. In the third Bi site, Bi is bonded in a 5-coordinate geometry to four Ni and one I atom. The Bi–I bond length is 3.56 Å. In the fourth Bi site, Bi is bonded in a 5-coordinate geometry to four Ni and one I atom. The Bi–I bond length is 3.51 Å. S is bonded in a 8-coordinate geometry to eight Ni atoms. I is bonded in a distorted linear geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Pt5I3 by Materials Project

Pt5Bi8I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four equivalent Pt2- and four equivalent Bi+1.62+ atoms. All Pt–Pt bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.88 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Pt2- and six Bi+1.62+ atoms. The Pt–Pt bond length is 2.80 Å. There are a spread of Pt–Bi bond distances ranging from 2.80–2.95 Å. In the third Pt2- site, Pt2- is bonded in a 8-coordinate geometry to one Pt2- and seven Bi+1.62+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.81–3.08 Å. There are four inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three equivalent I1- atoms. There are two shorter (3.60 Å) and one longer (3.81 Å) Bi–I bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a 6-coordinate geometry to four Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.61 Å. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.46 Å) and two longer (3.71 Å) Bi–I bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt2- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Bi+1.62+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to six Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi4O7 by Materials Project

LiBi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–O bond lengths. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO7 pentagonal bipyramid, an edgeedge with one BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3(PO5)2 by Materials Project

Bi3(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.88 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.96 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3(AsO5)2 by Materials Project

Bi3(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.84 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi4Se7 by Materials Project

RbBi4Se7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.80 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.87–3.06 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.77–3.18 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Se bond distances ranging from 2.81–3.16 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+3.25+ and one Se2- atom. The Se–Se bond length is 2.39 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.25+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Bi+3.25+ atoms to form a mixture of corner and edge-sharing SeRb2Bi3 square pyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi+3.25+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Rb1+ and three Bi+3.25+ atoms. In the seventh Se2- site, Se2- is bonded to six Bi+3.25+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, edges with four equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Pb3Cl7O19 by Materials Project

Pb3Bi13O19Cl7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.43 Å) Pb–O bond lengths. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.34 Å. There are two shorter (3.19 Å) and two longer (3.23 Å) Bi–Cl bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. There are two shorter (3.27 Å) and two longer (3.29 Å) Bi–Cl bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. Both Bi–Cl bond lengths are 3.26 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.51 Å. Both Bi–Cl bond lengths are 3.43 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.38 Å. There are two shorter (3.29 Å) and two longer (3.43 Å) Bi–Cl bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. There are two shorter (3.00 Å) and two longer (3.37 Å) Bi–Cl bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.37 Å. There are two shorter (3.12 Å) and two longer (3.24 Å) Bi–Cl bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.27 Å. In the twelfth 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 2.09–2.47 Å. In the thirteenth 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 2.14–2.22 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with two equivalent OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with five OBiPb3 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form distorted OBi2Pb2 tetrahedra that share corners with six OBi2Pb2 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and an edgeedge with one OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, a cornercorner with one OBiPb3 trigonal pyramid, and edges with four OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 tetrahedra that share corners with five OBi2Pb2 tetrahedra, edges with two equivalent OBi2Pb2 tetrahedra, and edges with two equivalent OBiPb3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with three OBi4 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Pb2+ and one Bi3+ atom to form distorted OBiPb3 trigonal pyramids that share corners with five OBi2Pb2 tetrahedra, corners with two equivalent OBiPb3 trigonal pyramids, and edges with two equivalent OBiPb3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. 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 four Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5SnBi3 by Materials Project

K5SnBi3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.61–3.83 Å. In the second K site, K is bonded in a distorted see-saw-like geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.62–3.86 Å. In the third K site, K is bonded in a 4-coordinate geometry to one Sn and three Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.79 Å. In the fourth K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.60–3.63 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to two equivalent Sn and four Bi atoms. There are one shorter (3.89 Å) and one longer (3.94 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.71–4.07 Å. Sn is bonded in a 7-coordinate geometry to three K and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.96–3.05 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five K and two equivalent Sn atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4Bi7S12 by Materials Project

Cu4Bi7S12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.11 Å. There are four inequivalent Bi+2.86+ sites. In the first Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.80 Å) and two longer (2.91 Å) Bi–S bond lengths. In the second Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.12 Å. In the third Bi+2.86+ site, Bi+2.86+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–S bond distances ranging from 2.68–3.06 Å. In the fourth Bi+2.86+ site, Bi+2.86+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.75–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.86+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.86+ atoms. In the third S2- site, S2- is bonded to two equivalent Cu1+ and two equivalent Bi+2.86+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 12°. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.86+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.86+ atoms. In the sixth S2- site, S2- is bonded to one Cu1+ and five Bi+2.86+ atoms to form distorted SCuBi5 octahedra that share corners with three SCu2Bi4 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SCu2Bi4 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4RuBr2 by Materials Project

RuBi4Br2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RuBi4Br2 ribbons oriented in the (0, 1, 0) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are a spread of Ru–Bi bond distances ranging from 2.79–2.94 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. 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 (3.01 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Bi–Br bond lengths. 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 two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnBi11 by Materials Project

Sr14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Sr–Mn bond length is 3.78 Å. There are a spread of Sr–Bi bond distances ranging from 3.39–4.02 Å. In the second Sr site, Sr is bonded to six Bi atoms to form SrBi6 octahedra that share corners with eight SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, and faces with two equivalent SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Bi bond distances ranging from 3.39–3.63 Å. In the third Sr site, Sr is bonded to six Bi atoms to form distorted SrBi6 octahedra that share corners with four SrBi6 octahedra, corners with two equivalent MnSr4Bi4 tetrahedra, edges with two equivalent SrBi6 octahedra, and faces with two SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.41–4.04 Å. Mn is bonded to four equivalent Sr and four equivalent Bi atoms to form distorted MnSr4Bi4 tetrahedra that share corners with twelve SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. All Mn–Bi bond lengths are 2.87 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Sr and one Mn atom. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fourth Bi site, Bi is bonded in a 7-coordinate geometry to eight Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(Bi3O8)3 by Materials Project

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Bi2(BO3)4 by Materials Project

Li5Bi2(BO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. There are four inequivalent B3+ sites. In the first 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 1.37–1.41 Å. 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 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.76 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one B3+, and one Bi+3.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one B3+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one B3+, and two Bi+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Bi+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Bi5O14 by Materials Project

Li6Bi5O14 crystallizes in the orthorhombic Cmc2_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 distorted LiO4 tetrahedra that share corners with three BiO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Li–O bond distances ranging from 1.85–2.20 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BiO6 octahedra, corners with three LiO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Li–O bond distances ranging from 1.86–2.50 Å. There are three inequivalent Bi+4.40+ sites. In the first Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with three BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.21 Å. In the second Bi+4.40+ site, Bi+4.40+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two equivalent BiO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Bi–O bond distances ranging from 2.17–2.30 Å. In the third Bi+4.40+ site, Bi+4.40+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.06 Å) and two longer (2.22 Å) Bi–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Bi+4.40+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Bi+4.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Bi+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Bi+4.40+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Bi+4.40+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Bi+4.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Bi+4.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12Pb2Cl6O17 by Materials Project

Pb2Bi12O17Cl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.74 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.11 Å. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.48 Å. Both Bi–Cl bond lengths are 3.38 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.33 Å. There are two shorter (3.17 Å) and two longer (3.25 Å) Bi–Cl bond lengths. In the third 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 2.23–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.47 Å. Both Bi–Cl bond lengths are 3.26 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.38 Å. There are two shorter (3.07 Å) and two longer (3.33 Å) Bi–Cl bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.32 Å) Bi–O bond lengths. There are two shorter (3.14 Å) and two longer (3.20 Å) Bi–Cl bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.70 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. Both Bi–Cl bond lengths are 3.08 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the tenth 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 2.17–2.35 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.07 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–Cl bond lengths are 3.45 Å. In the twelfth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.22 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi3Pb tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi2Pb2 tetrahedra and edges with four OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi3Pb tetrahedra and edges with four OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pb2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one Cl1- atom. The O–Cl bond length is 3.37 Å. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Bi3+ and one O2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Bi3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗