DOI: 10.17188/1283575
title: Materials Data on Ce9B3C6Br5 by Materials Project

description: Ce9B3C6Br5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Ce+3.11+ sites. In the first Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the second Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.70 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the third Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the fourth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the fifth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.40 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the sixth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the seventh Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the eighth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.77 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.33 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the ninth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.33 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.40 Å) Ce–Br bond lengths. In the tenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.14 Å) and one longer (3.33 Å) Ce–Br bond lengths. In the eleventh Ce+3.11+ site, Ce+3.11+ is bonded in a 10-coordinate geometry to two equivalent B1-, four C+3.33-, and four Br1- atoms. Both Ce–B bond lengths are 2.65 Å. All Ce–C bond lengths are 2.69 Å. There are two shorter (3.21 Å) and two longer (3.57 Å) Ce–Br bond lengths. In the twelfth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the thirteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 1-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.78 Å. There are one shorter (2.32 Å) and two longer (2.60 Å) Ce–C bond lengths. There are two shorter (3.32 Å) and one longer (3.39 Å) Ce–Br bond lengths. In the fourteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.26 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the fifteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.85 Å. There are one shorter (2.39 Å) and two longer (2.56 Å) Ce–C bond lengths. There are two shorter (3.13 Å) and one longer (3.32 Å) Ce–Br bond lengths. In the sixteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. In the seventeenth Ce+3.11+ site, Ce+3.11+ is bonded in a 8-coordinate geometry to two equivalent B1-, three C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.92 Å. There are one shorter (2.39 Å) and two longer (2.55 Å) Ce–C bond lengths. There are one shorter (3.25 Å) and two longer (3.27 Å) Ce–Br bond lengths. In the eighteenth Ce+3.11+ site, Ce+3.11+ is bonded in a 9-coordinate geometry to two equivalent B1-, four C+3.33-, and three Br1- atoms. Both Ce–B bond lengths are 2.69 Å. There are two shorter (2.61 Å) and two longer (2.66 Å) Ce–C bond lengths. There are one shorter (3.09 Å) and two longer (3.22 Å) Ce–Br bond lengths. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. In the second B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the third B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.54 Å. In the fourth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the fifth B1- site, B1- is bonded in a bent 120 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. There is one shorter (1.53 Å) and one longer (1.54 Å) B–C bond length. In the sixth B1- site, B1- is bonded in a distorted bent 150 degrees geometry to six Ce+3.11+ and two C+3.33- atoms. Both B–C bond lengths are 1.52 Å. There are twelve inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the second C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the third C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fourth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the fifth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the seventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eighth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the ninth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the tenth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. In the eleventh C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to five Ce+3.11+ and one B1- atom. In the twelfth C+3.33- site, C+3.33- is bonded in a 1-coordinate geometry to five Ce+3.11+ and one B1- atom. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the sixth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms. In the seventh Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the eighth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the ninth Br1- site, Br1- is bonded to five Ce+3.11+ atoms to form a mixture of distorted edge and corner-sharing BrCe5 trigonal bipyramids. In the tenth Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.11+ atoms.