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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdBi12(Cl7O6)2 by Materials Project

CdBi8(O4Cl5)2(BiOCl)4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two BiOCl sheets oriented in the (0, 1, 0) direction and two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. 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 2.33 Å. All Bi–Cl bond lengths are 3.08 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. In each CdBi8(O4Cl5)2 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.76 Å) Cd–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 Cl1- atoms. All Bi–O bond lengths are 2.34 Å. There are two shorter (3.04 Å) and two longer (3.11 Å) Bi–Cl bond lengths. In the second 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 2.33 Å. All Bi–Cl bond lengths are 3.08 Å. In the third 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 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(OCl)10(O2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2Cd3(OCl)10 framework. In the Ca2Cd3(OCl)10 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.97 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBi8(Cl5O4)2 by Materials Project

CdBi8(O4Cl5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.76 Å) Cd–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 Cl1- atoms. All Bi–O bond lengths are 2.33 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Bi–Cl bond lengths. In the second 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 2.34 Å. All Bi–Cl bond lengths are 3.08 Å. In the third 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 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four 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 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗