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DOE OSTI2020

Materials Data on BaBiClO2 by Materials Project

BaBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.69 Å. There are two shorter (3.36 Å) and two longer (3.51 Å) Ba–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent ClBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi(ClO)3 by Materials Project

Ba3Bi(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.62 Å) and two longer (2.69 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.14–3.40 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the second O2- site, O2- is bonded to three Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBi4(ClO3)2 by Materials Project

BaOBi2O3(BiOCl)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOCl sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In each BiOCl sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Cl bond lengths are 3.15 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaBiClO2 by Materials Project

BaBiO2Cl crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaBiO2Cl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.64 Å. All Ba–Cl bond lengths are 3.33 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.26 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBa2Bi2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗