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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3(HO3)2 by Materials Project

Ca3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.26 Å) and four longer (2.52 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent H and five O atoms. Both Ca–H bond lengths are 2.35 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.43 Å. H is bonded in a distorted single-bond geometry to two equivalent Ca and two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one O atom to form a mixture of distorted edge and corner-sharing OCa3O tetrahedra. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one H atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one H, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca2H30O19H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one Ca2H30O19 sheet oriented in the (0, 0, 1) direction. In the Ca2H30O19 sheet, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. There are thirty 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 1.02 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a 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 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 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 seventh 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 eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the ninth 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 tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifteenth 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 sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventeenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.41 Å) H–O bond length. In the eighteenth 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 nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the twentieth H site, H is bonded in a 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 twenty-first 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 twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third 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 twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth 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 twenty-ninth 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 thirtieth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a distorted tetrahedral geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one H and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one H and one O atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to four H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the nineteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. In one of the Ca(H8O5)2 sheets, Ca is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 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 single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 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 0.98 Å. In the sixth 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. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.78 Å) H–O bond length. In the ninth 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 tenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the twelfth 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 thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the fourteenth 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 fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. There are sixteen 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 linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 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 (1.02 Å) and one longer (1.55 Å) H–O bond length. In the fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the tenth 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 eleventh 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 twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourteenth 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 fifteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a distorted water-like geometry to two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.

36 MATERIALS SCIENCE↗