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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaBr2 by Materials Project

CaBr2 is Hydrophilite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.92 Å) and two longer (2.94 Å) Ca–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBr2 by Materials Project

CaBr2 is Rutile structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.92 Å) and two longer (2.94 Å) Ca–Br bond lengths. Br1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBr by Materials Project

CaBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Ca–Br bond lengths are 3.13 Å. Br is bonded to six equivalent Ca atoms to form a mixture of distorted corner, edge, and face-sharing BrCa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBr by Materials Project

CaBr is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a rectangular see-saw-like geometry to four equivalent Br atoms. There are one shorter (2.96 Å) and three longer (3.01 Å) Ca–Br bond lengths. Br is bonded in a rectangular see-saw-like geometry to four equivalent Ca atoms.

36 MATERIALS SCIENCE↗