Materials Data on KCa4B22H18ClO46 by Materials Project

Abstract

KCa4B22H18O46Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. There are one shorter (3.29 Å) and one longer (3.35 Å) K–Cl bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.45–2.78 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. There are twenty-two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the twenty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the twenty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eighteen inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second 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 (1.68 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 (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth 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 (1.70 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 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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 (1.62 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 two O atoms. There is one shorter (1.00 Å) and one longer (1.70 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 (1.00 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 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 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 0.99 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 0.99 Å. In the seventeenth 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 (1.66 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 0.99 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one H atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one B and two H atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the thirty-ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the forty-third O site, O is bonded in a distorted water-like geometry to one K, one Ca, and two H atoms. In the forty-fourth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. Cl is bonded in a 1-coordinate geometry to two equivalent K and one Ca atom.