DOI: 10.17188/1662386
title: Materials Data on Zr2Ni2H58C24N4O41 by Materials Project

description: (ZrNiC12H28(NO10)2)2H2O crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two water molecules and two ZrNiC12H28(NO10)2 ribbons oriented in the (0, 0, 1) direction. In each ZrNiC12H28(NO10)2 ribbon, Zr is bonded in a 6-coordinate geometry to two N and six O atoms. Both Zr–N bond lengths are 2.53 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. In the second Ni site, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded in a distorted trigonal non-coplanar geometry to one N and two H atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Zr and three C atoms. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Zr and three C atoms. There are twenty-eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one C and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one C and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to three H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to three H atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one C atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one C and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one C atom. In the fifteenth O site, O is bonded in a single-bond geometry to one C atom. In the sixteenth O site, O is bonded in a single-bond geometry to one C atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Ni and two H atoms.