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DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent O2- atoms to form edge-sharing CaO6 octahedra. All Ca–O bond lengths are 2.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.55 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 (1.02 Å) and one longer (1.65 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 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.70 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 0.99 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 (1.74 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 (1.73 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 distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.62 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 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 0.99 Å. In the sixteenth 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 (1.63 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 1.51 Å. In the second O site, O is bonded in a 2-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees 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 distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees 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 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 monoclinic Pc space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.55 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 (1.02 Å) and one longer (1.63 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 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 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 1.00 Å. In the fifth 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 sixth 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 (1.63 Å) H–O bond length. In the seventh 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. In the eighth 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 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 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 (1.63 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 1.00 Å. In the thirteenth 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 fourteenth 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 fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth 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 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 1.49 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 water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 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↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. There are thirty-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 1.00 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 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 1.00 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 distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 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 0.97 Å. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. In the ninth H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.50 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 0.98 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 (1.15 Å) and one longer (1.30 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 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 1.00 Å. In the sixteenth 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 seventeenth 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 eighteenth 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. In the nineteenth 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 twentieth 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-first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 0.98 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-fifth 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-sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the twenty-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 twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirtieth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the thirty-first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the thirty-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 twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one 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 single-bond geometry to two H and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to three 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 tetrahedral geometry to four 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 distorted tetrahedral geometry to four 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 water-like geometry to one Ca and two 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 distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees 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 water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees 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. Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.79 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 (1.03 Å) and one longer (1.58 Å) H–O bond length. 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 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 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 (1.56 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 0.97 Å. In the eighth 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 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 distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 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 (1.01 Å) and one longer (1.69 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 1.00 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 1.49 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 water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 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 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 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are sixteen inequivalent H sites. In the first 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 second 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 third 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 fourth 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 fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 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 1.00 Å. In the seventh 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 (1.63 Å) H–O bond length. 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. In the ninth 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 tenth 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 (1.61 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 (1.02 Å) and one longer (1.59 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 one O atom. The H–O bond length is 0.97 Å. 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 linear geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.30 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 distorted bent 120 degrees 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.63 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third 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. In the fourth 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 fifth 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 sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventh 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 eighth 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 ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 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 1.00 Å. 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 (1.66 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 1.00 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 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 fifteenth 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 sixteenth 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 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 1.49 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 water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 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↗
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 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.67 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 (1.02 Å) and one longer (1.65 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 1.00 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 (1.59 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 1.00 Å. In the fifth 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 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 distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. 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. In the 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 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 (1.07 Å) and one longer (1.44 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.60 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 0.97 Å. In the fifteenth H site, H is bonded in a 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 sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. 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 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.66 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 1.00 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. 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 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. 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 (1.51 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the eighth 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 ninth 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 tenth 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 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 (1.63 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 1.01 Å. In the thirteenth 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 fourteenth 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 (1.66 Å) H–O bond length. In the fifteenth 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 sixteenth 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 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 bent 120 degrees geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 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 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 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.52 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 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 1.00 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 distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 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 linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.49 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 (1.69 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 0.99 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 single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 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 distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.69 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 1.00 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 (1.65 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-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 1-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a 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 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. In one of the Ca(H8O5)2 sheets, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 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 (1.05 Å) and one longer (1.48 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.55 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 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 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 linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the ninth 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 (1.67 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 0.97 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 (1.03 Å) and one longer (1.55 Å) H–O bond length. In the thirteenth 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 fourteenth 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 fifteenth 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 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 (1.65 Å) H–O bond length. There are ten 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 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and 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 distorted 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 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 body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.74 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 (1.68 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 0.97 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 (1.57 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 (1.02 Å) and one longer (1.62 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 (1.02 Å) and one longer (1.62 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 0.99 Å. In the tenth 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 (1.63 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.75 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 1.00 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 (1.67 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 bent 120 degrees geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 bent 120 degrees 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. In one of the Ca(H8O5)2 sheets, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.90 Å. There are sixteen 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 (1.52 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 0.98 Å. In the fourth 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 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 single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the 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 ninth 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. In the tenth 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 eleventh 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 twelfth 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 (1.65 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 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 1.00 Å. In the sixteenth 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 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 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and 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 distorted 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 distorted 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.

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 three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.65 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.66 Å. There are thirty-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 0.99 Å. In the 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 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 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.26 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 1.01 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 (1.61 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 linear geometry to two O atoms. There is one shorter (1.21 Å) and one longer (1.25 Å) H–O bond length. In the eleventh 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 twelfth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.03 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 single-bond geometry to one O atom. The H–O bond length is 1.01 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth 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 eighteenth 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 (1.65 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the twentieth 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-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.03 Å. In the twenty-second 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 (1.67 Å) H–O bond length. 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 distorted single-bond geometry to one O atom. The H–O bond length is 1.03 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the twenty-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 twenty-seventh 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 twenty-eighth 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-ninth 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. In the thirtieth 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 thirty-first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.51 Å) H–O bond length. In the thirty-second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and three H atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca and three H atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and three 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 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. In the eleventh O site, O is bonded in a water-like geometry to one Ca and two 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 water-like geometry to one Ca and two 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 water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.49 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.49 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three H and one O atom.

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 one Ca(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.42 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.60 Å. There are thirty-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 1.01 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 1.01 Å. In the fifth 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 sixth 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 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 single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. 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 (1.62 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 (1.64 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 (1.70 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 two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth 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 seventeenth 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 (1.66 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 single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the twentieth 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-first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the twenty-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 twenty-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 twenty-fourth 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 twenty-fifth 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 twenty-sixth 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 twenty-seventh H site, H is bonded in a distorted single-bond geometry to one Ca and 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 0.98 Å. In the thirtieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the thirty-first 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 thirty-second 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 twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. 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 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 water-like geometry to two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth 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 nineteenth O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two H and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

(Ca2H29O18)2(H2O)2H2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one water molecule; one water molecule; and one Ca2H29O18 ribbon oriented in the (0, 1, 0) direction. In the Ca2H29O18 ribbon, 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 2.34–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.39 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 (1.11 Å) and one longer (1.36 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 0.98 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 0.99 Å. In the eighth 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 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 linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. 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 distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 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 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 twentieth 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-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 0.98 Å. In the twenty-third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. 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 one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth 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-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 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 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to four H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and 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 distorted 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 water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one H atom. In the sixteenth O site, O is bonded in a single-bond geometry to one H atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom.

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 three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.77 Å. There are thirty-two inequivalent H sites. In the first 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 second 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 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 fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 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 distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.60 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 1.00 Å. In the 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 ninth 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 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 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 one O atom. The H–O bond length is 1.00 Å. 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 linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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. In the twentieth 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-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 (1.67 Å) H–O bond length. In the twenty-second 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 (1.55 Å) H–O bond length. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twenty-fourth 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 twenty-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 twenty-sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.35 Å) H–O bond length. In the twenty-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 twenty-eighth 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-ninth 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 thirtieth 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 thirty-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 thirty-second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Ca and 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 distorted water-like geometry to one Ca and three 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 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 water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a 2-coordinate 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 three H atoms. In the seventeenth O site, O is bonded in a 2-coordinate geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and one O atom. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three H and one O atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to one H and one O atom.

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 one Ca(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.62 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.81 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. There are thirty-two inequivalent H sites. In the first 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 second H site, H is bonded in a single-bond geometry to one Ca and 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 1.02 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 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 single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.12 Å) and one longer (1.38 Å) H–O bond length. In the eighth 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 ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the tenth 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 eleventh 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 twelfth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.51 Å) H–O bond length. In the thirteenth 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 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 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the twentieth 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-first 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-second 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-third 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 (1.67 Å) H–O bond length. In the twenty-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 twenty-fifth 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 (1.65 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.58 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the twenty-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 (1.69 Å) H–O bond length. In the thirtieth 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 thirty-first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the thirty-second 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 (1.62 Å) H–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a 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 three 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 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 water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca and three 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 distorted water-like geometry to one Ca and three H atoms. In the sixteenth O site, O is bonded in a 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 H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.49 Å. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three H and one O atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three H and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted q6 geometry to three equivalent H1+ and six O2- atoms. All Ca–H bond lengths are 2.24 Å. There are three shorter (2.38 Å) and three longer (2.48 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Ca2+ and one O2- atom. The H–O bond length is 0.98 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HO)2 by Materials Project

Ca(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to two equivalent H1+ and seven O2- atoms. There are one shorter (2.44 Å) and one longer (2.62 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–2.64 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Ca2+ and 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 single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Ca2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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↗