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DOE OSTI2020

Materials Data on Ce4C4Br3 by Materials Project

Ce4C4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to three C+2.50- and four Br1- atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Br bond distances ranging from 2.90–3.28 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.40–2.69 Å. There are a spread of Ce–Br bond distances ranging from 3.04–3.19 Å. In the fourth Ce+3.25+ site, Ce+3.25+ is bonded in a 1-coordinate geometry to seven C+2.50- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.33–3.04 Å. There are one shorter (3.04 Å) and one longer (3.33 Å) Ce–Br bond lengths. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.38 Å. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.25+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce4C2Br5 by Materials Project

Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce5C2Br9 by Materials Project

Ce5C2Br9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two C3- and six Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce3+ site, Ce3+ is bonded to one C3- and six Br1- atoms to form distorted corner-sharing CeCBr6 pentagonal bipyramids. The Ce–C bond length is 2.29 Å. There are a spread of Ce–Br bond distances ranging from 3.08–3.39 Å. In the third Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two C3- and seven Br1- atoms. There are one shorter (2.41 Å) and one longer (2.53 Å) Ce–C bond lengths. There are a spread of Ce–Br bond distances ranging from 2.91–3.32 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one C3- and seven Br1- atoms. The Ce–C bond length is 2.34 Å. There are a spread of Ce–Br bond distances ranging from 2.96–3.61 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3C2Br3 by Materials Project

Ce3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.18 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent C3- and four Br1- atoms to form CeC2Br4 octahedra that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with five CeC4Br4 hexagonal bipyramids, and edges with two equivalent CeC3Br4 pentagonal bipyramids. Both Ce–C bond lengths are 2.30 Å. There are two shorter (3.02 Å) and two longer (3.14 Å) Ce–Br bond lengths. In the third Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC2Br4 octahedra, a cornercorner with one CeC3Br4 pentagonal bipyramid, edges with two CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with two equivalent CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ce–C bond distances ranging from 2.55–2.72 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.23 Å. In the fourth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share a cornercorner with one CeC4Br4 hexagonal bipyramid, edges with four CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.32–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.00–3.23 Å. In the fifth Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share a cornercorner with one CeC3Br4 pentagonal bipyramid, an edgeedge with one CeC2Br4 octahedra, edges with three CeC3Br4 pentagonal bipyramids, faces with three CeC4Br4 hexagonal bipyramids, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.53–2.73 Å. There are a spread of Ce–Br bond distances ranging from 3.06–3.30 Å. In the sixth Ce3+ site, Ce3+ is bonded to three C3- and four Br1- atoms to form distorted CeC3Br4 pentagonal bipyramids that share corners with two CeC4Br4 hexagonal bipyramids, edges with four CeC4Br4 hexagonal bipyramids, edges with two CeC3Br4 pentagonal bipyramids, a faceface with one CeC4Br4 hexagonal bipyramid, and a faceface with one CeC3Br4 pentagonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.29–2.64 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.15 Å. In the seventh Ce3+ site, Ce3+ is bonded to four C3- and four Br1- atoms to form CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC3Br4 pentagonal bipyramids, edges with two equivalent CeC4Br4 hexagonal bipyramids, an edgeedge with one CeC2Br4 octahedra, edges with four CeC3Br4 pentagonal bipyramids, and faces with two equivalent CeC4Br4 hexagonal bipyramids. There are two shorter (2.61 Å) and two longer (2.82 Å) Ce–C bond lengths. There are two shorter (3.01 Å) and two longer (3.34 Å) Ce–Br bond lengths. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. The C–C bond length is 1.40 Å. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Ce3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗