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DOE OSTI2020

Materials Data on ZrBi by Materials Project

BiZr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.04–3.26 Å. In the second Zr site, Zr is bonded to five Bi atoms to form distorted corner-sharing ZrBi5 trigonal bipyramids. There are a spread of Zr–Bi bond distances ranging from 2.94–3.12 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Zr atoms.

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Materials Data on BaNaBi by Materials Project

NaBaBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Na–Bi bond lengths. Ba is bonded in a 5-coordinate geometry to five Bi atoms. There are one shorter (3.65 Å) and four longer (3.68 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to three equivalent Na and six equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Bi by Materials Project

K3Bi crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.61 Å. In the second K site, K is bonded in a trigonal planar geometry to three equivalent Bi atoms. All K–Bi bond lengths are 3.62 Å. In the third K site, K is bonded in a 3-coordinate geometry to three equivalent Bi atoms. There are one shorter (3.67 Å) and two longer (3.96 Å) K–Bi bond lengths. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent Bi atoms. There are one shorter (3.68 Å) and one longer (3.88 Å) K–Bi bond lengths. Bi is bonded in a 8-coordinate geometry to eight K atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Se4 by Materials Project

Bi3Se4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi3Se4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–Se bond lengths are 3.01 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.87 Å) and three longer (3.22 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+2.67+ atoms to form a mixture of edge and corner-sharing SeBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+2.67+ atoms.

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Materials Data on Bi2Pd3S2 by Materials Project

Pd3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.88 Å) and two longer (3.11 Å) Pd–Bi bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. In the second Bi site, Bi is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing BiPd6S2 hexagonal bipyramids. Both Bi–S bond lengths are 2.97 Å. S is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pd and one Bi atom.

36 MATERIALS SCIENCE↗
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Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.21 Å) and two longer (2.33 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.91 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing BiNi6S2 hexagonal bipyramids. Both Bi–S bond lengths are 3.03 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Bi atom.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3Rh by Materials Project

RhBi3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two RhBi3 ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a 9-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Rh–Rh bond lengths are 2.87 Å. There are a spread of Rh–Bi bond distances ranging from 2.79–2.89 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a single-bond geometry to one Rh atom. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ni4(BiO2)9 by Materials Project

Ni4(BiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the fourth Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.60 Å. 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 2.12–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two BiO5 square pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.50 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.48 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids, a cornercorner with one BiO5 square pyramid, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. 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 distorted trigonal planar geometry to two Ni+2.25+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share a cornercorner with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.25+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni+2.25+ and four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.25+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share an edgeedge with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ni+2.25+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONi2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2(BO3)3 by Materials Project

Bi2(BO3)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four BiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.30 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BO4 tetrahedra and edges with three equivalent BiO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one B and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiO3 by Materials Project

CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li(BiO2)3 by Materials Project

Li(BiO2)3 is Ilmenite-like structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and edges with three equivalent BiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.09 Å) and three longer (2.70 Å) Li–O bond lengths. There are two inequivalent Bi+3.67+ sites. In the first Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Bi–O bond distances ranging from 2.20–2.28 Å. In the second Bi+3.67+ site, Bi+3.67+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, edges with two equivalent LiO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.37–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi+3.67+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Bi+3.67+ atoms to form distorted corner-sharing OLiBi3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Bi3PO7 by Materials Project

Bi3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and a faceface with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.31–2.58 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 2.27–2.70 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and a faceface with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.31–2.58 Å. In the fourth 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 2.36–2.67 Å. In the fifth 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 2.37–2.58 Å. In the sixth 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 2.27–2.71 Å. 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 2.29–2.55 Å. In the eighth 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 2.35–2.92 Å. In the ninth 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 2.32–2.59 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO7 pentagonal bipyramids. There is one shorter (1.55 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 four BiO7 pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi site, Bi is bonded to six O atoms to form distorted edge-sharing BiO6 octahedra. There are four shorter (2.41 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.54 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.15–2.30 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.59 Å. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Bi–O bond distances ranging from 2.20–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.32 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. In the ninth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Bi–O bond distances ranging from 2.14–2.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent BiO6 octahedra. All Ca–O bond lengths are 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Ca–O bond lengths. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.42 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.50 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.46 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the ninth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5CoBi2 by Materials Project

Tb5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 2.70 Å. There are two shorter (3.22 Å) and two longer (3.23 Å) Tb–Bi bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Tb–Co bond length is 2.71 Å. There are two shorter (3.26 Å) and two longer (3.29 Å) Tb–Bi bond lengths. In the third Tb site, Tb is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing TbCoBi4 trigonal bipyramids. The Tb–Co bond length is 3.09 Å. There are two shorter (3.18 Å) and two longer (3.21 Å) Tb–Bi bond lengths. In the fourth Tb site, Tb is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Tb–Co bond lengths. There are a spread of Tb–Bi bond distances ranging from 3.39–3.60 Å. Co is bonded to seven Tb atoms to form distorted edge-sharing CoTb7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗