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DOE OSTI2020

Materials Data on Ca4Bi2O by Materials Project

Ca4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing CaBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.26 Å) and four longer (3.39 Å) Ca–Bi bond lengths. The Ca–O bond length is 2.74 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ca–Bi bond lengths are 3.34 Å. Both Ca–O bond lengths are 2.38 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiO3 by Materials Project

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Bi6O13 by Materials Project

Ca4Bi6O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.41–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Bi–O bond lengths. In the fourth 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 2.12–3.05 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 2.13–2.85 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.45 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 2.13–2.85 Å. In the eighth 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 2.12–3.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. 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 in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. 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 to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiO3 by Materials Project

CaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form distorted CaO6 pentagonal pyramids that share corners with nine equivalent BiO6 octahedra, edges with three equivalent CaO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.36 Å) and three longer (2.48 Å) Ca–O bond lengths. Bi is bonded to six equivalent O atoms to form distorted BiO6 octahedra that share corners with nine equivalent CaO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. There are three shorter (2.26 Å) and three longer (2.29 Å) Bi–O bond lengths. O is bonded to two equivalent Ca and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi3O8 by Materials Project

Ca2Bi3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are four shorter (2.38 Å) and two longer (2.41 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi2O5 by Materials Project

Ca2Bi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa4Bi2 octahedra that share corners with four equivalent OCa3Bi2 trigonal bipyramids, edges with two equivalent OCa4Bi2 octahedra, and faces with four equivalent OCa3Bi2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Bi3+ atoms to form distorted OCa3Bi2 trigonal bipyramids that share corners with two equivalent OCa4Bi2 octahedra, corners with six equivalent OCa3Bi2 trigonal bipyramids, an edgeedge with one OCa3Bi2 trigonal bipyramid, and faces with two equivalent OCa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 55°.

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↗