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DOE OSTI2020

Materials Data on TiNb(BiO3)3 by Materials Project

Bi3TiNbO9 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.88 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.90 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–3.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and four equivalent Bi3+ atoms. In the sixth 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 AgBi3S5 by Materials Project

AgBi3S5 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 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 54°. There are two shorter (2.58 Å) and four longer (2.91 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.54 Å) and four longer (3.07 Å) Ag–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted 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 14–64°. There are a spread of Bi–S bond distances ranging from 2.61–2.87 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three equivalent 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 9–54°. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Bi–S bond distances ranging from 2.75–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with two equivalent SAg2Bi4 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with five equivalent SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with two equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, edges with five equivalent SAg2Bi4 octahedra, and edges with five equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4(BiS2)5 by Materials Project

Cu4Bi5S10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.36 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Cu–S bond distances ranging from 2.28–2.47 Å. There are three 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 2.64–3.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.55 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent BiS6 octahedra. All Bi–S bond lengths are 2.83 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu+1.25+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu+1.25+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.25+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3BiBr6 by Materials Project

Rb3BiBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.38–4.08 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.84 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.87–2.93 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge, face, and corner-sharing BrRb4Bi trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted face and corner-sharing BrRb4Bi square pyramids. In the fifth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the sixth Br1- site, Br1- is bonded to four Rb1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing BrRb4Bi trigonal bipyramids. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReBi3O8 by Materials Project

Bi3ReO8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.76 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. 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 2.20–3.06 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi3S5 by Materials Project

CsBi3S5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–4.06 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Bi–S bond distances ranging from 2.69–3.15 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–S bond distances ranging from 2.64–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Bi–S bond distances ranging from 2.80–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SCs2Bi3 trigonal bipyramids that share corners with three SBi6 octahedra, corners with four equivalent SCsBi3 tetrahedra, edges with five SCs3Bi3 octahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. In the second S2- site, S2- is bonded to three equivalent Cs1+ and three Bi3+ atoms to form distorted SCs3Bi3 octahedra that share corners with two equivalent SBi6 octahedra, a cornercorner with one SCsBi3 tetrahedra, corners with two equivalent SCs2Bi3 trigonal bipyramids, edges with seven SCs3Bi3 octahedra, edges with two equivalent SCsBi3 tetrahedra, and edges with three equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SCs3Bi3 octahedra, corners with three equivalent SCsBi3 tetrahedra, a cornercorner with one SCs2Bi3 trigonal bipyramid, edges with seven SCs3Bi3 octahedra, an edgeedge with one SCsBi3 tetrahedra, and edges with two equivalent SCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth S2- site, S2- is bonded to one Cs1+ and three Bi3+ atoms to form distorted SCsBi3 tetrahedra that share corners with four SCs3Bi3 octahedra, corners with two equivalent SCsBi3 tetrahedra, corners with four equivalent SCs2Bi3 trigonal bipyramids, and edges with three SBi6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Se4Br by Materials Project

Bi3Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four equivalent Br1- atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Bi–Se bond lengths. There are two shorter (3.31 Å) and two longer (3.64 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. Br1- is bonded in a 2-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3S5 by Materials Project

RbBi3S5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.50 Å. There are three 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 BiS5 square pyramids, edges with six BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.76–2.97 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent BiS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Bi–S bond distances ranging from 2.74–2.99 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–S bond distances ranging from 2.87–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, and edges with four equivalent SRb2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both S–S bond lengths are 2.41 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Bi3+ and one S2- atom. In the fourth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with five equivalent SRbBi5 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three SBi6 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 5–85°. In the fifth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with seven SRb2Bi3 square pyramids, edges with four SBi6 octahedra, and edges with four SRb2Bi3 square pyramids. In the sixth S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SRb2Bi3 square pyramids that share corners with three SBi6 octahedra, corners with four equivalent SRb2Bi3 square pyramids, edges with three equivalent SRbBi5 octahedra, and edges with three SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2B8O15 by Materials Project

Bi2B8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight 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 1.36–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth 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 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the seventh 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 1.36–1.40 Å. In the eighth 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 1.35–1.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.80 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcBi3O8 by Materials Project

TcBi3O8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.76 Å) Tc–O bond length. In the second Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.75 Å) Tc–O bond length. 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 2.18–2.89 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 2.19–3.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tc7+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5IO7 by Materials Project

Bi5O7I crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.20–2.79 Å. The Bi–I bond length is 3.74 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.15–2.68 Å. The Bi–I bond length is 3.89 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. I1- is bonded in a 6-coordinate geometry to six Bi3+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Cu2(BiS2)5 by Materials Project

Rb3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.76 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent RbS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 16°. All Rb–S bond lengths are 3.30 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one RbS6 octahedra, a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Cu–S bond distances ranging from 2.34–2.68 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, edges with two equivalent RbS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–42°. There are a spread of Bi–S bond distances ranging from 2.68–3.13 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 RbS6 octahedra, an edgeedge with one RbS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–42°. There are a spread of Bi–S bond distances ranging from 2.70–3.03 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.84 Å) and four longer (2.87 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, one Cu1+, and three Bi3+ atoms to form distorted SRb2CuBi3 octahedra that share corners with three SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with six SRbBi5 octahedra, an edgeedge with one SRb2Bi3 square pyramid, and a faceface with one SRb3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second S2- site, S2- is bonded to three Rb1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SRb3CuBi2 octahedra that share corners with seven SRb2CuBi3 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with three SRbBi5 octahedra, edges with two equivalent SRb2Bi3 square pyramids, and a faceface with one SRb2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the third S2- site, S2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SRb2Bi3 square pyramids that share corners with four SRb3CuBi2 octahedra, corners with two equivalent SRb2Bi3 square pyramids, edges with five SRbBi5 octahedra, and edges with three equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth S2- site, S2- is bonded to one Rb1+ and five Bi3+ atoms to form SRbBi5 octahedra that share corners with six SRbBi5 octahedra, edges with eight SRb2CuBi3 octahedra, and edges with two equivalent SRb2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–44°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cu2(BiS2)5 by Materials Project

K3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.74 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent KS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (3.16 Å) and four longer (3.17 Å) K–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one KS6 octahedra, a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Cu–S bond distances ranging from 2.35–2.64 Å. There are three 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 KS6 octahedra, an edgeedge with one KS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Bi–S bond distances ranging from 2.71–3.02 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, edges with two equivalent KS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–44°. There are a spread of Bi–S bond distances ranging from 2.70–3.07 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.84 Å) and four longer (2.86 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Cu1+, and two Bi3+ atoms. In the second S2- site, S2- is bonded to one K1+ and five Bi3+ atoms to form SKBi5 octahedra that share corners with six SKBi5 octahedra, edges with eight SKBi5 octahedra, and edges with two equivalent SK2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–43°. In the third S2- site, S2- is bonded to two equivalent K1+ and three Bi3+ atoms to form SK2Bi3 square pyramids that share corners with four SK2CuBi3 octahedra, corners with two equivalent SK2Bi3 square pyramids, edges with five SK2CuBi3 octahedra, and edges with three equivalent SK2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 6–77°. In the fourth S2- site, S2- is bonded to two equivalent K1+, one Cu1+, and three Bi3+ atoms to form distorted SK2CuBi3 octahedra that share corners with three SK2CuBi3 octahedra, corners with two equivalent SK2Bi3 square pyramids, edges with six SK2CuBi3 octahedra, an edgeedge with one SK2Bi3 square pyramid, and a faceface with one SK3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth S2- site, S2- is bonded to three K1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SK3CuBi2 octahedra that share corners with seven SKBi5 octahedra, corners with two equivalent SK2Bi3 square pyramids, edges with three SKBi5 octahedra, edges with two equivalent SK2Bi3 square pyramids, and a faceface with one SK2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14Te13S8 by Materials Project

Bi14Te13S8 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Bi14Te13S8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of corner and edge-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Te bond lengths are 3.06 Å. All Bi–S bond lengths are 3.07 Å. In the second Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing BiTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–Te bond distances ranging from 3.05–3.18 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to two Te2- and four S2- atoms to form BiTe2S4 octahedra that share corners with three BiTe4S2 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. Both Bi–Te bond lengths are 3.08 Å. There are a spread of Bi–S bond distances ranging from 2.76–3.03 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form TeBi6 octahedra that share edges with six equivalent SBi6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share an edgeedge with one TeBi6 octahedra and edges with five equivalent SBi6 octahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5BrO7 by Materials Project

Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent 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 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi2B2O7 by Materials Project

SrBi2B2O7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.73 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 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 2.18–2.94 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 2.18–2.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb3(Bi2O7)2 by Materials Project

LiNb3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.90–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.96 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 2.25–2.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Nb5+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBiO4 by Materials Project

BiTaO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–O bond distances ranging from 1.90–2.18 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 2.26–2.67 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 2.22–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗