Materials Data on HC2N3 by Materials Project

C2N3H crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two C2N3H ribbons oriented in the (0, 1, 0) direction. there are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.41 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.40 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.42 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.32 Å) and two longer (1.37 Å) C–N bond length. There are eighteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are six 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 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 one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

C2N3H晶体属于三斜晶系P1空间群。其结构为一维，由两条沿(0,1,0)方向排列的C2N3H带状链构成。该结构包含十二个不等价的C4+位点：

在第一个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，存在一个较短的C–N键（键长1.32 Å）和两个较长的C–N键（键长1.37 Å）；
第二个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.32–1.40 Å；
第三个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.38 Å；
第四个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.42 Å；
第五个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.40 Å；
第六个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.34–1.38 Å；
第七个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.38 Å；
第八个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.32–1.41 Å；
第九个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.40 Å；
第十个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，C–N键长分布范围为1.33–1.42 Å；
第十一个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，存在两个较短的C–N键（键长1.34 Å）和一个较长的C–N键（键长1.39 Å）；
第十二个C4+位点中，C4+以三角平面形几何构型与三个N3-原子成键，存在一个较短的C–N键（键长1.32 Å）和两个较长的C–N键（键长1.37 Å）。

该结构包含十八个不等价的N3-位点：

在第一个N3-位点中，N3-以三角平面形几何构型与一个C4+原子和两个H1+原子成键，两个N–H键的键长均为1.03 Å；
第二个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第三个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第四个N3-位点中，N3-以三角平面形几何构型与两个C4+原子和一个H1+原子成键，N–H键的键长为1.03 Å；
第五个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第六个N3-位点中，N3-以三角平面形几何构型与三个C4+原子成键；
第七个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第八个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第九个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十个N3-位点中，N3-以三角平面形几何构型与两个C4+原子和一个H1+原子成键，N–H键的键长为1.03 Å；
第十一个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十二个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十三个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十四个N3-位点中，N3-以三角平面形几何构型与三个C4+原子成键；
第十五个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十六个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十七个N3-位点中，N3-以120度弯曲构型与两个C4+原子成键；
第十八个N3-位点中，N3-以三角平面形几何构型与一个C4+原子和两个H1+原子成键，两个N–H键的键长均为1.03 Å。

该结构包含六个不等价的H1+位点：

在第一个H1+位点中，H1+以单键几何构型与一个N3-原子成键；
第二个H1+位点中，H1+以单键几何构型与一个N3-原子成键；
第三个H1+位点中，H1+以单键几何构型与一个N3-原子成键；
第四个H1+位点中，H1+以单键几何构型与一个N3-原子成键；
第五个H1+位点中，H1+以单键几何构型与一个N3-原子成键；
第六个H1+位点中，H1+以单键几何构型与一个N3-原子成键。