DOI: 10.17188/1743585
title: Materials Data on YB3(H9N)2 by Materials Project

description: YB3(NH9)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four YB3(NH9)2 ribbons oriented in the (1, 0, 0) direction. Y3+ is bonded to two N3- and ten H+0.67+ atoms to form distorted YH10N2 cuboctahedra that share edges with two equivalent BH4 tetrahedra and faces with two BH4 tetrahedra. Both Y–N bond lengths are 2.54 Å. There are a spread of Y–H bond distances ranging from 2.37–2.45 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share edges with two equivalent YH10N2 cuboctahedra. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share a faceface with one YH10N2 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the third B3- site, B3- is bonded to four H+0.67+ atoms to form BH4 tetrahedra that share a faceface with one YH10N2 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Y3+ and three H+0.67+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Y3+ and three H+0.67+ atoms. All N–H bond lengths are 1.03 Å. There are eighteen inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one B3- atom. In the fifth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the eighth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the tenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourteenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the fifteenth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixteenth H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventeenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the eighteenth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.