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DOE OSTI2020

Materials Data on Ba4Cl6O by Materials Project

Ba4OCl6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Ba–O bond length is 2.55 Å. There are three shorter (3.22 Å) and three longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Cl1- atoms. The Ba–O bond length is 2.54 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.51 Å. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO3)2 by Materials Project

Ba(ClO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.15 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.59 Å) and two longer (2.61 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Cl bond distances ranging from 3.33–3.58 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.32–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.64 Å. There are a spread of Ba–Cl bond distances ranging from 3.42–3.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.26–3.56 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.64–3.05 Å. The Ba–Cl bond length is 3.38 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O and four Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.86 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.67 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to one Ba and one O atom. In the second Cl site, Cl is bonded to four Ba atoms to form distorted corner-sharing ClBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Both O–O bond lengths are 1.47 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

(BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one BaO2Cl framework. In the BaO2Cl framework, Ba is bonded in a 4-coordinate geometry to four O and three equivalent Cl atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.81 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.41 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. Cl is bonded to three equivalent Ba and one O atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two BaO11Cl2 sheets oriented in the (0, 1, 0) direction. Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a water-like geometry to one Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two BaO3Cl sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to four equivalent O and four equivalent Cl atoms. All Ba–O bond lengths are 2.68 Å. All Ba–Cl bond lengths are 3.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a square co-planar geometry to four equivalent O atoms. All O–O bond lengths are 1.91 Å. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba and two equivalent O atoms. Cl is bonded in a 4-coordinate geometry to four equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaClO by Materials Project

BaOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to three equivalent O and five equivalent Cl atoms. There are one shorter (2.59 Å) and two longer (2.72 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.22–3.27 Å. O is bonded in a distorted trigonal planar geometry to three equivalent Ba atoms. Cl is bonded to five equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO4)2 by Materials Project

Ba(ClO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent ClO4 tetrahedra, edges with four equivalent BaO12 cuboctahedra, and edges with two equivalent ClO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra and an edgeedge with one BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O by Materials Project

BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗