DOI: 10.17188/1709169
title: Materials Data on Li2Ni2H24C6(N4O5)3 by Materials Project

description: Li2Ni2C6H24(N4O5)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2Ni2C6H24(N4O5)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded in an octahedral geometry to three N+2.33- and three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Ni–N bond lengths. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the second Ni4+ site, Ni4+ is bonded in an octahedral geometry to three N+2.33- and three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Ni–N bond lengths. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. Both C–O bond lengths are 1.28 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to one N+2.33- and two O2- atoms. The C–N bond length is 1.37 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are twelve inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the second N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the third N+2.33- site, N+2.33- is bonded in a 3-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the fourth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the fifth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the sixth N+2.33- site, N+2.33- is bonded in a 2-coordinate geometry to one C4+, one N+2.33-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.02 Å. In the seventh N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the eighth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the tenth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eleventh N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the twelfth N+2.33- site, N+2.33- is bonded in a distorted water-like geometry to one Ni4+, one N+2.33-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventeenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the twenty-third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.