Materials Data on Ca(H8O5)2 by Materials Project

Abstract

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.