Materials Data on KTb(N2O7)2 by Materials Project
KTb(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Tb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the second O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the third O site, O is bonded in a single-bond geometry to one K and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the fifth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Tb and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom.