DOI: 10.17188/1700182
title: Materials Data on B20Te2H9C4 by Materials Project

description: (B)6BHHB2B5C2TeB6C2H7Te crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two boranediylradical molecules, twelve boron molecules, two diborane molecules, two B5C2Te clusters, and two B6C2H7Te clusters. In each B5C2Te cluster, there are five inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a bent 150 degrees geometry to two C+3.75- atoms. There is one shorter (1.46 Å) and one longer (1.51 Å) B–C bond length. In the second B+0.60+ site, B+0.60+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.53 Å. In the third B+0.60+ site, B+0.60+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.67 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.55 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.51 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a distorted rectangular see-saw-like geometry to three B+0.60+ and one Te2- atom. The C–Te bond length is 2.18 Å. In the second C+3.75- site, C+3.75- is bonded in a distorted T-shaped geometry to three B+0.60+ atoms. Te2- is bonded in a distorted single-bond geometry to one C+3.75- atom. In each B6C2H7Te cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C+3.75- and one H+0.78+ atom. Both B–C bond lengths are 1.72 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C+3.75- and one H+0.78+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 1-coordinate geometry to four B+0.60+, one C+3.75-, and one H+0.78+ atom. The C–C bond length is 1.65 Å. The C–H bond length is 1.09 Å. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to four B+0.60+, one C+3.75-, and one Te2- atom. The C–Te bond length is 2.20 Å. There are six inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one C+3.75- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.60+ atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B+0.60+ atom. Te2- is bonded in a single-bond geometry to one C+3.75- atom.