Materials Data on NaCa3UH16C3SO25F by Materials Project

Abstract

(NaCa3UC3H10SO21F)2(H2O)6O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one oxygen molecule; six water molecules; and two NaCa3UC3H10SO21F sheets oriented in the (0, 0, 1) direction. In each NaCa3UC3H10SO21F sheet, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.70 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. The Ca–F bond length is 2.32 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. The Ca–F bond length is 2.34 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. The Ca–F bond length is 2.34 Å. U is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 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 are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are ten 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 distorted 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 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 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 0.98 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one U, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca, one U, and one C atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na, one Ca, and two H atoms. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. F is bonded in a trigonal non-coplanar geometry to three Ca atoms.