Materials Data on CaU2(SiO8)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1692440· OSTI ID:1692440

CaU2(SiO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.52 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.57–1.91 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and 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 bent 150 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Si and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1692440
• Report Number(s): mp-1202413
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Si-U
CaU2(SiO8)2
crystal structure