Materials Data on Sr3CaAl8H24(C2O11)4 by Materials Project

Abstract

Sr3CaAl8H16(CO5)8(H2O)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four water molecules and one Sr3CaAl8H16(CO5)8 framework. In the Sr3CaAl8H16(CO5)8 framework, there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.92 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.92 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.91 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the second Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the third Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. 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 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 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 (1.01 Å) and one longer (1.63 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 (1.01 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 (1.62 Å) H–O bond length. In the twelfth 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 thirteenth 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 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 distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Sr, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Al, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Sr, one Al, and one C atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Sr, one Al, and one C atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and two H atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Sr, two equivalent Ca, and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, one Ca, and one C atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two equivalent Al and one H atom.