Materials Data on Rb5Nd2W(NO3)11 by Materials Project

Abstract

WRb5Nd2(NO3)11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four tungsten molecules and one Rb5Nd2(NO3)11 framework. In the Rb5Nd2(NO3)11 framework, there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.20 Å. Nd3+ is bonded to twelve O2- atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.79 Å. There are six inequivalent N+4.45+ sites. In the first N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the fifth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the sixth N+4.45+ site, N+4.45+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N+4.45+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+4.45+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Nd3+, and one N+4.45+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Nd3+ and one N+4.45+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+, one Nd3+, and one N+4.45+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N+4.45+ atom.