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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4Bi6O13 by Materials Project

Ca4Bi6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 octahedra tilt angles range from 10–24°. There are a spread of Ca–O bond distances ranging from 2.32–2.92 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, corners with four CaO6 octahedra, an edgeedge with one BiO6 octahedra, edges with three CaO6 octahedra, and edges with four equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the third 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 2.21–3.07 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with four equivalent CaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Ca–O bond distances ranging from 2.26–2.53 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Bi–O bond distances ranging from 2.24–2.82 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 2.16–2.82 Å. In the third 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 2.19–2.75 Å. In the fourth 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 2.18–2.69 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 2.23–2.99 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 2.12–3.07 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to six Ca2+ atoms. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form a mixture of distorted edge and corner-sharing OCa6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and two equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ca2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ 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 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↗