Materials Data on Lu2B2N2O13 by Materials Project

Abstract

Lu2B2N2O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Lu2B2N2O13 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.17–2.40 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.48 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.52 Å. In the fourth Lu site, Lu is bonded to seven O atoms to form distorted edge-sharing LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.42 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 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 is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third 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 1.23–1.29 Å. In the fourth 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. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Lu and one B atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Lu and two B atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Lu and one B atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Lu and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Lu and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the sixteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the eighteenth O site, O is bonded in a single-bond geometry to one N atom. In the nineteenth O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-second O site, O is bonded in an L-shaped geometry to one Lu and one N atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Lu atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Lu atom.