Materials Data on K2Nd4Ge4O17 by Materials Project

Abstract

K2Nd4Ge4O17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. In the second K site, K is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.15 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.77 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the third Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.86 Å. In the fourth Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.86 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the third O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the fourth O site, O is bonded to one K, two Nd, and one O atom to form distorted corner-sharing OKNd2O trigonal pyramids. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the sixth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one O atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the twelfth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge atoms.