Materials Data on Rb4CeH12C3O17 by Materials Project

Abstract

Rb4CeC3H12O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to three H and four O atoms. There are a spread of Rb–H bond distances ranging from 2.78–3.04 Å. There are a spread of Rb–O bond distances ranging from 2.53–3.01 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.33 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 2.81 Å. There are a spread of Rb–O bond distances ranging from 2.70–3.48 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to four H and four O atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.13 Å. There are a spread of Rb–O bond distances ranging from 2.72–3.25 Å. Ce is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Ce–O bond distances ranging from 1.89–2.59 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 are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.38 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.19 Å) C–O bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a distorted bent 120 degrees geometry to one Rb and one H atom. The H–H bond length is 0.75 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 0.97 Å. In the fourth H site, H is bonded in an L-shaped geometry to two Rb atoms. In the fifth H site, H is bonded in a 1-coordinate geometry to one Rb and one H atom. The H–H bond length is 0.78 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 0.99 Å. In the eighth H site, H is bonded in a distorted single-bond geometry to one Rb and one H atom. 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 distorted single-bond geometry to two Rb and one H atom. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one C atom. In the third O site, O is bonded in a water-like geometry to one C and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two Rb, one H, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Rb and one O atom. The O–O bond length is 1.49 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb atom. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Ce atom. In the tenth O site, O is bonded in a water-like geometry to two Rb and two H atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Rb and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one C atom. In the fourteenth O site, O is bonded in a water-like geometry to two Rb and two H atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Rb, two equivalent Ce, and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb, one C, and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å.