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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 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

Barium Chloride Based Pyrotechnic Compositions for Green Color Emissions

Here, we present research focusing on the green light emission using Barium chloride dihydrate (BaCl2.2H2O) as an emitter contrary to commonly used Ba(NO3)2, Ba(ClO3)2, BaCO3, etc. For this work, different compositions containing BaCl2.2H2O and other components acting as oxidant, fuel, etc. were made and analyzed using TGA and burning tests. The flame intensity was captured using a photocell attached with a green color filter. It was observed that the decomposition behavior and the flame intensity were strongly influenced by the ratio of barium chloride to the oxidizer and by the particle size of the pyrotechnic composition powder. Compositions having a higher amount of oxidizer were found to decompose faster and have a more intense flame color.

Kanitkar, Swarom↗

DOE OSTI2020

Materials Data on Sr2Co(ClO)2 by Materials Project

Sr2CoO2Cl2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Sr–O bond lengths. There are four shorter (3.13 Å) and one longer (3.30 Å) Sr–Cl bond lengths. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaH4(ClO)2 by Materials Project

BaH4(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.39 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent 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 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 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↗

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 BaHg2(ClO)2 by Materials Project

BaHg2(OCl)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are two shorter (3.10 Å) and two longer (3.17 Å) Hg–Cl bond lengths. O2- is bonded to two equivalent Ba2+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Hg2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and four equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗