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DOE OSTI2020

Materials Data on Ca2Bi2O5 by Materials Project

Ca2Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.26–2.75 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.66 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third 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 2.16–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.99 Å. In the fifth 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 2.13–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.63 Å. There are fifteen 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 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCaBi3 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with two OCa3Bi tetrahedra, corners with four OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa2Bi2 tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa3Bi trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with four OCa3Bi trigonal pyramids, and edges with two OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share corners with three OCa3Bi tetrahedra, corners with three OCa2Bi2 trigonal pyramids, and edges with two equivalent OCa4Bi trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form distorted OCa3Bi trigonal pyramids that share a cornercorner with one OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with six OCa2Bi2 trigonal pyramids, and edges with two OCa3Bi trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two OCa3Bi tetrahedra, corners with three OCa3Bi trigonal pyramids, an edgeedge with one OCa3Bi tetrahedra, an edgeedge with one OCa4Bi trigonal bipyramid, and edges with two equivalent OCa3Bi trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Ca2+ and one Bi3+ atom to form OCa3Bi tetrahedra that share corners with two OCa2Bi2 tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa3Bi trigonal pyramids, an edgeedge with one OCa4Bi trigonal bipyramid, and an edgeedge with one OCa3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with two OCa3Bi tetrahedra, a cornercorner with one OCa4Bi trigonal bipyramid, corners with five OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa3Bi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
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 Ca2Bi10O17 by Materials Project

Ca2Bi10O17 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2Bi10O17 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.68 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.23 Å. In the second 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 2.16–2.36 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.06–2.52 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 2.24–2.75 Å. In the fifth 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 2.12–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.17 Å) Bi–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form OCaBi3 tetrahedra that share corners with nine OCa2Bi2 tetrahedra, edges with two equivalent OBi4 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with six OCa2Bi2 tetrahedra, edges with three OCaBi3 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCaBi3 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with five OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with three OCa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBi2O5 by Materials Project

CaBi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ca–O bond distances ranging from 2.26–2.43 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.57 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Bi–O bond distances ranging from 2.11–2.30 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi4+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two OCa2Bi2 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OBi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi4+ atoms to form distorted OCa2Bi2 tetrahedra that share a cornercorner with one OCa2Bi2 tetrahedra, corners with two OBi4 trigonal pyramids, edges with two equivalent OCa2Bi2 tetrahedra, and edges with two OCa2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi4+ atoms.

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 Ca3Bi2O7 by Materials Project

Ca3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.76 Å. Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Bi4+ atom to form distorted OCa3Bi tetrahedra that share corners with six equivalent OCa3Bi tetrahedra and a cornercorner with one OCa2Bi2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi4+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with two equivalent OCa3Bi tetrahedra and corners with two equivalent OCa2Bi2 trigonal pyramids.

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 CaBiO3 by Materials Project

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.35–3.01 Å. Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Bi–O bond distances ranging from 2.24–2.27 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two equivalent 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 equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBi2O5 by Materials Project

CaBi2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.85 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the second Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. In the fourth Bi4+ site, Bi4+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Bi4+ atoms to form corner-sharing OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Bi4+ atom.

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 eight 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 56–58°. 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 three CaO4 tetrahedra, corners with three BiO4 tetrahedra, and edges with six BiO6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third 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 55–59°. All Ca–O bond lengths are 2.31 Å. In the fourth 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 a spread of Ca–O bond distances ranging from 2.39–2.41 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. There are five shorter (2.40 Å) and one longer (2.41 Å) Ca–O bond lengths. In the sixth 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 2.39–2.41 Å. In the seventh 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 a spread of Ca–O bond distances ranging from 2.39–2.41 Å. In the eighth 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 (2.38 Å) and three longer (2.41 Å) Ca–O bond lengths. There are twelve inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three BiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the second 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 2.33–2.50 Å. In the third 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 three shorter (2.28 Å) and one longer (2.30 Å) Bi–O bond lengths. In the fourth 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 2.38–2.43 Å. In the fifth 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 three shorter (2.25 Å) and one longer (2.31 Å) Bi–O bond lengths. In the sixth 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 three shorter (2.28 Å) and one longer (2.32 Å) Bi–O bond lengths. In the seventh 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 2.39–2.43 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 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 2.36–2.46 Å. In the tenth 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 55–59°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the eleventh 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 2.35–2.47 Å. In the twelfth 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 one shorter (2.26 Å) and three longer (2.27 Å) Bi–O bond lengths. There are twenty-four 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 to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. 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 in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with seven OCaBi3 trigonal pyramids and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 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 distorted OCa2Bi2 trigonal pyramids that share corners with six OCa2Bi2 trigonal pyramids and edges with two OCaBi3 trigonal pyramids. 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 to one Ca2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCaBi3 trigonal pyramids. 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 rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventeenth 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 eighteenth 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 nineteenth 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 twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twenty-fourth 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 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 Ca4Bi6O13 by Materials Project

Ca4Bi6O13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two 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 equivalent CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two equivalent CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four equivalent CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two equivalent CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. There are five 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 equivalent CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.41 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent 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 third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.10 Å. 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 2.14–2.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.12 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with four equivalent OCa4Bi square pyramids, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the second 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 equivalent OCa4Bi square pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi square pyramids that share corners with four equivalent OCa4Bi trigonal bipyramids, corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two equivalent OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the fifth 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, an edgeedge with one OCa4Bi square pyramid, and edges with two OCa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi square pyramid, a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa4Bi square pyramid, and edges with two OCa4Bi trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. 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 2-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiO3 by Materials Project

CaBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are four shorter (2.32 Å) and two longer (2.48 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. Bi is bonded to four O atoms to form distorted BiO4 trigonal pyramids that share corners with eight CaO6 octahedra and corners with two equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Bi–O bond distances ranging from 2.11–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to two Ca and two equivalent Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom. In the third O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom.

36 MATERIALS SCIENCE↗