DOI: 10.17188/1754080
title: Materials Data on Zr5Si6H36C12(Br10O3)2 by Materials Project

description: (Zr2Br9)2ZrSi6C12H36(O3Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Zr2Br9 clusters and two ZrSi6C12H36(O3Br)2 clusters. In each Zr2Br9 cluster, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Br atoms to form face-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.53–2.82 Å. In the second Zr site, Zr is bonded to six Br atoms to form face-sharing ZrBr6 octahedra. There are a spread of Zr–Br bond distances ranging from 2.54–2.79 Å. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Zr atom. In the second Br site, Br is bonded in an L-shaped geometry to two Zr atoms. In the third Br site, Br is bonded in a single-bond geometry to one Zr atom. In the fourth Br site, Br is bonded in an L-shaped geometry to two Zr atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Zr atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one Zr atom. In the seventh Br site, Br is bonded in a single-bond geometry to one Zr atom. In the eighth Br site, Br is bonded in a single-bond geometry to one Zr atom. In the ninth Br site, Br is bonded in a single-bond geometry to one Zr atom. In each ZrSi6C12H36(O3Br)2 cluster, Zr is bonded to six O and two equivalent Br atoms to form ZrBr2O6 hexagonal bipyramids that share edges with six SiC2O2 tetrahedra. There are four shorter (2.33 Å) and two longer (2.56 Å) Zr–O bond lengths. Both Zr–Br bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to two C and two O atoms to form SiC2O2 tetrahedra that share corners with two SiC2O2 tetrahedra and an edgeedge with one ZrBr2O6 hexagonal bipyramid. Both Si–C bond lengths are 1.84 Å. Both Si–O bond lengths are 1.70 Å. In the second Si site, Si is bonded to two C and two O atoms to form SiC2O2 tetrahedra that share corners with two SiC2O2 tetrahedra and an edgeedge with one ZrBr2O6 hexagonal bipyramid. There is one shorter (1.84 Å) and one longer (1.85 Å) Si–C bond length. There is one shorter (1.69 Å) and one longer (1.71 Å) Si–O bond length. In the third Si site, Si is bonded to two C and two O atoms to form SiC2O2 tetrahedra that share corners with two SiC2O2 tetrahedra and an edgeedge with one ZrBr2O6 hexagonal bipyramid. Both Si–C bond lengths are 1.85 Å. There is one shorter (1.68 Å) and one longer (1.71 Å) Si–O bond length. There are six inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are seventeen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. 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. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Zr and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Zr and two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and two Si atoms. Br is bonded in a single-bond geometry to one Zr atom.