Materials Data on KBe(H2N)3 by Materials Project
KBe(NH2)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two H1+ atoms. There are a spread of K–N bond distances ranging from 2.95–3.01 Å. There are one shorter (2.86 Å) and one longer (2.98 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- and six H1+ atoms. There are a spread of K–N bond distances ranging from 2.94–3.24 Å. There are a spread of K–H bond distances ranging from 2.74–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.60 Å) and two longer (1.62 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.61 Å) and two longer (1.62 Å) Be–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Be2+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom.