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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrBiClO2 by Materials Project

SrBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.50 Å. There are two shorter (3.33 Å) and two longer (3.45 Å) Sr–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 Sr2+ and two equivalent Bi3+ atoms to form OSr2Bi2 tetrahedra that share corners with four equivalent OSr2Bi2 tetrahedra, corners with eight equivalent ClSr4 tetrahedra, and edges with four equivalent OSr2Bi2 tetrahedra. Cl1- is bonded to four equivalent Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with four equivalent ClSr4 tetrahedra, corners with sixteen equivalent OSr2Bi2 tetrahedra, and edges with four equivalent ClSr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Bi(ClO)3 by Materials Project

BiSr3O3Cl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.59 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 2.91–3.30 Å. Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.11 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 Sr2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OSr3Bi tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi3Cl3O4 by Materials Project

SrBi3O4Cl3 is Matlockite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two SrBi3O4Cl3 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.50 Å. There are four shorter (3.14 Å) and one longer (3.56 Å) Sr–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–Cl bond lengths are 3.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Bi–O bond lengths are 2.39 Å. There are four shorter (3.06 Å) and one longer (3.35 Å) Bi–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗