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DOE OSTI2020

Materials Data on NbBiO4 by Materials Project

BiNbO4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.37 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2InBiS5 by Materials Project

Ba2BiInS5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.46 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of In–S bond distances ranging from 2.45–2.57 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share edges with two equivalent BiS6 octahedra and edges with two equivalent InS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.22 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form SBa4Bi square pyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4In square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with three equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second S2- site, S2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SBa3InBi2 octahedra that share corners with six SBa4Bi square pyramids, corners with two equivalent SBa3Bi2 trigonal bipyramids, edges with two equivalent SBa3InBi2 octahedra, edges with three equivalent SBa4Bi square pyramids, edges with three equivalent SBa3Bi2 trigonal bipyramids, and a faceface with one SBa4In square pyramid. In the third S2- site, S2- is bonded to four Ba2+ and one In3+ atom to form distorted SBa4In square pyramids that share corners with four equivalent SBa3InBi2 octahedra, corners with four equivalent SBa4Bi square pyramids, corners with four equivalent SBa3Bi2 trigonal bipyramids, edges with four SBa4Bi square pyramids, an edgeedge with one SBa3Bi2 trigonal bipyramid, and a faceface with one SBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. In the fourth S2- site, S2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SBa3Bi2 trigonal bipyramids that share corners with two equivalent SBa3InBi2 octahedra, corners with six SBa4Bi square pyramids, edges with three equivalent SBa3InBi2 octahedra, edges with four SBa4Bi square pyramids, and edges with two equivalent SBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KGeBiS4 by Materials Project

KBiGeS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.57 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.79–3.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Ge4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing SK3GeBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ge4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Ge4+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KSiBiS4 by Materials Project

KBiSiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.56 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with three equivalent BiS7 pentagonal bipyramids. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.19 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to three equivalent K1+, one Si4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SK3SiBi trigonal bipyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Si4+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YBiO3 by Materials Project

BiYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.54 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.60 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form OYBi3 tetrahedra that share corners with twelve OYBi3 tetrahedra and edges with three equivalent OY3Bi tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYBi3 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form distorted OY3Bi tetrahedra that share corners with fourteen OY3Bi tetrahedra and edges with four OYBi3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OY3Bi tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on AlBiO3 by Materials Project

BiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.02 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent BiO5 trigonal bipyramids. There is three shorter (1.76 Å) and one longer (1.84 Å) Al–O bond length. Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Al3+ and three equivalent Bi3+ atoms to form corner-sharing OAlBi3 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgBiAsO5 by Materials Project

MgBiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.09 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.59 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Bi3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2H18C3(IN)9 by Materials Project

(CN3H6)3Bi2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Bi2I9 clusters. In each Bi2I9 cluster, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KBaBiTeO6 by Materials Project

KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent BiO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.25 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent TeO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Ba2+, one Bi3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2InBiSe5 by Materials Project

Ba2InBiSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.80 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent BiSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.58–2.70 Å. Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share edges with two equivalent BiSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Bi–Se bond distances ranging from 2.76–3.36 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ba2+ and two equivalent Bi3+ atoms to form distorted SeBa3Bi2 trigonal bipyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with two equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the second Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4Bi square pyramids, corners with four equivalent SeBa3Bi2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Bi2 trigonal bipyramid, and a faceface with one SeBa3InBi2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Bi3+ atom. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form SeBa4Bi square pyramids that share corners with two equivalent SeBa3InBi2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with three equivalent SeBa3InBi2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Bi2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the fifth Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Bi3+ atoms to form distorted SeBa3InBi2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Bi2 trigonal bipyramids, edges with two equivalent SeBa3InBi2 octahedra, edges with three equivalent SeBa4Bi square pyramids, edges with three equivalent SeBa3Bi2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBiAsO5 by Materials Project

CoBiAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three equivalent BiO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4ScTi4BiO15 by Materials Project

Ba4ScTi4BiO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent ScO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.02 Å) and four longer (2.11 Å) Sc–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent BiO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ti–O bond lengths. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent ScO6 octahedra, and faces with four equivalent TiO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.87 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. Both O–Ti bond lengths are 2.02 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sc3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, two equivalent Ti4+, and one Bi3+ atom. There are two shorter (2.87 Å) and one longer (2.90 Å) O–Ba bond lengths. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Sc3+, one Ti4+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ni2BiB(PO5)2 by Materials Project

Ni2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.23 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ni2+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

Bi(SbTe2)3 is MAX Phase-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Bi(SbTe2)3 sheets oriented in the (1, 0, 0) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–Te bond distances ranging from 3.11–3.26 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.01–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.04–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, an edgeedge with one BiTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–Te bond distances ranging from 3.03–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Bi3+ and five Sb3+ atoms to form edge-sharing TeBiSb5 octahedra. In the second Te2- site, Te2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form edge-sharing TeBi2Sb4 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Bi3+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(Pb2S3)3 by Materials Project

Pb6Bi2S9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.96 Å) and two longer (3.03 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with five PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with ten PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.96–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.14 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.76–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ and one Bi3+ atom to form SBiPb5 octahedra that share corners with five SBiPb5 octahedra, a cornercorner with one SBi2Pb2 tetrahedra, and edges with ten SBiPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent SBiPb5 octahedra, corners with two equivalent SBi2Pb2 tetrahedra, and edges with four equivalent SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with four SBiPb5 octahedra, edges with seven SBiPb5 octahedra, and edges with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiF4 by Materials Project

TlBiF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.22 Å. Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.46 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Tl1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Tl1+ and two equivalent Bi3+ atoms to form distorted corner-sharing FTl2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(Pb2S3)3 by Materials Project

Pb6Bi2S9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with three equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Pb–S bond distances ranging from 2.92–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.84 Å) and four longer (3.23 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.96 Å) and two longer (2.98 Å) Pb–S bond lengths. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with four PbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. There are a spread of Pb–S bond distances ranging from 2.81–3.19 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with five PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Bi–S bond distances ranging from 2.68–3.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ and one Bi3+ atom to form SBiPb5 octahedra that share corners with four SBiPb5 octahedra, a cornercorner with one SBi2Pb3 square pyramid, edges with ten SBiPb5 octahedra, and edges with two equivalent SBi2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with three SBiPb5 octahedra, corners with two equivalent SBi2Pb3 square pyramids, a cornercorner with one SPb4 tetrahedra, edges with seven SBiPb5 octahedra, and edges with three equivalent SBi2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four Pb2+ atoms to form SPb4 tetrahedra that share corners with two equivalent SBi2Pb4 octahedra, corners with four equivalent SBi2Pb3 square pyramids, and corners with two equivalent SPb4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb3 square pyramids that share corners with three SBiPb5 octahedra, corners with two equivalent SPb4 tetrahedra, edges with five SBiPb5 octahedra, and edges with two equivalent SBi2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe5BiPb2O13 by Materials Project

Ba2Fe5Pb2BiO13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with four equivalent BiO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, faces with two equivalent BiO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (1.99 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.72 Å. Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Fe3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Fe3+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗