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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaH6Cl2O11 by Materials Project

BaH6O11Cl2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three 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 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a water-like geometry to two equivalent Ba and two H 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 BaH2Cl2O7 by Materials Project

BaH2O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent H atoms. 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 1.52 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth 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. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHClO by Materials Project

BaHOCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to three equivalent O2- and five equivalent Cl1- atoms. There are one shorter (2.63 Å) and two longer (2.73 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.32–3.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one H1+ atom. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2Cl2O by Materials Project

BaH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Ba–O bond lengths are 2.87 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.50 Å. There are two 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 0.98 Å. 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 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH5ClO3 by Materials Project

BaH5O3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Cl sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are one shorter (3.19 Å) and four longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

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↗