Materials Data on CaU2Si2O17 by Materials Project

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

DOI:https://doi.org/10.17188/1711954· OSTI ID:1711954

CaU2Si2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.55 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent SiO4 trigonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.55–2.17 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seventeen 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 linear 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 trigonal planar geometry to one Si and two O atoms. There is one shorter (1.30 Å) and one longer (1.32 Å) O–O bond length. 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 1.23 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 distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.

• 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: 1711954
• Report Number(s): mp-1199799
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Si-U
CaU2Si2O17
crystal structure