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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4Bi2Br4O3 by Materials Project

Ca4Bi2O3Br4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca4Bi2O3Br4 cluster. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.00 Å. The Ca–Br bond length is 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.05 Å. The Ca–Br bond length is 2.59 Å. Bi1+ is bonded in a distorted linear geometry to one O2- and one Br1- atom. The Bi–O bond length is 2.10 Å. The Bi–Br bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ca2+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to one Ca2+ and one Bi1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBi2Br2O3 by Materials Project

CaBiO2BrBiOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOBr sheet oriented in the (0, 0, 1) direction and two CaBiO2Br sheets oriented in the (0, 0, 1) direction. In the BiOBr sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–Br bond lengths are 3.34 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four equivalent Bi3+ atoms. In each CaBiO2Br sheet, Ca2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CaO4 trigonal pyramids. All Ca–O bond lengths are 2.21 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.32 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗