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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Ba(H2O3)2 ribbons oriented in the (0, 0, 1) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.85 Å. 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 distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba(H2O3)2 sheets oriented in the (1, 0, 0) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.84 Å) and four longer (2.87 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 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 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.94 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to two H and ten O atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.69–3.08 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one Ba and one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 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 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. 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. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth 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 fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eleventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 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 1-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 2.76 Å. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.28 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.48 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to one Ba and two O atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth 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 seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.38 Å. In the fourth O site, O is bonded in a water-like geometry to two Ba and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one H, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one H atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic Cc 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 2.80–2.99 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.03 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.48 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two H atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(H2O3)2 by Materials Project

Ba(H2O3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. There are four 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 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.33 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom.

36 MATERIALS SCIENCE↗