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Materials Data on Ca5Bi3 by Materials Project

Ca5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.13–3.79 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.44 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.15–3.51 Å. In the fourth Ca site, Ca is bonded to five Bi atoms to form distorted edge-sharing CaBi5 square pyramids. There are one shorter (3.29 Å) and four longer (3.35 Å) Ca–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ca2Bi by Materials Project

Ca2Bi 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 atoms to form a mixture of distorted edge and corner-sharing CaBi5 square pyramids. There are one shorter (3.22 Å) and four longer (3.51 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. All Ca–Bi bond lengths are 3.37 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗

Materials Data on CaBi3 by Materials Project

CaBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Bi atoms to form a mixture of corner and face-sharing CaBi12 cuboctahedra. All Ca–Bi bond lengths are 3.53 Å. Bi is bonded in a distorted square co-planar geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ca2Bi7 by Materials Project

Ca2Bi7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Bi7 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 12-coordinate geometry to nine Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.38–3.55 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ca and six Bi atoms to form distorted edge-sharing BiCa6Bi6 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.52 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Ca and one Bi atom.

36 MATERIALS SCIENCE↗