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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsH7O4 by Materials Project

Cs(H2O)2H3O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Cs(H2O)2 ribbons oriented in the (0, 1, 0) direction and two H3O2 ribbons oriented in the (0, 1, 0) direction. In each Cs(H2O)2 ribbon, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.21 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In each H3O2 ribbon, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH3O2 by Materials Project

CsH3O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve H1+ atoms to form a mixture of distorted edge, face, and corner-sharing CsH12 cuboctahedra. There are eight shorter (3.04 Å) and four longer (3.10 Å) Cs–H bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. O2- is bonded in a trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH5O3 by Materials Project

CsH5O3 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two CsH5O3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Cs–H bond length is 3.10 Å. There are a spread of Cs–O bond distances ranging from 3.23–3.38 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (3.03 Å) and two longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.25 Å. H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH3O2 by Materials Project

CsH3O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve H1+ atoms. There are a spread of Cs–H bond distances ranging from 3.17–3.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to four equivalent Cs1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three equivalent H1+ and five equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 2.75–3.11 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.24 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗