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DOE OSTI2020

Materials Data on CsRe6Se8I3 by Materials Project

CsRe6Se8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four Se2- and five I1- atoms. There are a spread of Cs–Se bond distances ranging from 4.04–4.17 Å. There are a spread of Cs–I bond distances ranging from 3.99–4.25 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with two ReSe4I square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.88 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are one shorter (2.53 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.79 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing ReSe4I square pyramids. There are three shorter (2.54 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.87 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Re3+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Re3Si5 by Materials Project

Gd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Gd–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.67 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.72 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Gd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Gd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Re3Si5 by Materials Project

U2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.54 Å. In the second Re+3.33+ site, Re+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U5+, four Re+3.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent U5+, three Re+3.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, four equivalent Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nd12(ReC3)5 by Materials Project

Nd12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to five C+3.47- atoms to form distorted NdC5 square pyramids that share corners with three equivalent NdC5 square pyramids, edges with four equivalent NdC8 hexagonal bipyramids, and an edgeedge with one NdC5 square pyramid. There are a spread of Nd–C bond distances ranging from 2.49–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to eight C+3.47- atoms to form distorted NdC8 hexagonal bipyramids that share corners with four equivalent NdC8 hexagonal bipyramids, edges with two equivalent NdC8 hexagonal bipyramids, and edges with eight equivalent NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.69–2.87 Å. In the third Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Nd–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Nd3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Nd3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Nd3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Nd3+ and two equivalent Re+3.20+ atoms to form CNd4Re2 octahedra that share corners with four equivalent CNd4Re2 octahedra and edges with four equivalent CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 1–31°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Re3Si5 by Materials Project

Tb2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.85–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, corner, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.48 Å) and two longer (2.54 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Tb3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.79 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Tb3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Re3Si5 by Materials Project

Dy2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.85–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.78 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Np2Re3Si5 by Materials Project

Np2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Np+3.50+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Np–Si bond distances ranging from 2.89–3.22 Å. There are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Re–Si bond distances ranging from 2.46–2.54 Å. In the second Re+4.33+ site, Re+4.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.72 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Np+3.50+, four Re+4.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Np+3.50+, three Re+4.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Np+3.50+, four equivalent Re+4.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12(ReC3)5 by Materials Project

La12Re5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) La–C bond lengths. In the second La3+ site, La3+ is bonded to six C+3.47- atoms to form distorted LaC6 square pyramids that share corners with six equivalent LaC6 square pyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC6 square pyramids, and faces with two equivalent LaC8 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.56–2.98 Å. In the third La3+ site, La3+ is bonded to eight C+3.47- atoms to form distorted LaC8 hexagonal bipyramids that share corners with four equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with four equivalent LaC6 square pyramids, and faces with four equivalent LaC6 square pyramids. There are a spread of La–C bond distances ranging from 2.75–2.97 Å. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four La3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the second C+3.47- site, C+3.47- is bonded to four La3+ and two equivalent Re+3.20+ atoms to form CLa4Re2 octahedra that share corners with four equivalent CLa4Re2 octahedra and edges with four equivalent CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 1–33°. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to six La3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to five La3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 9–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Re3Si5 by Materials Project

Pr2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Pr–Si bond distances ranging from 2.92–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.71 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pr3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Pr3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.90 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Re3Si5 by Materials Project

Tm2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.83–3.22 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.45–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Tm3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.75 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12(ReC3)5 by Materials Project

Pr12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+3.47- atoms to form distorted PrC5 square pyramids that share corners with three equivalent PrC5 square pyramids, edges with four equivalent PrC8 hexagonal bipyramids, and an edgeedge with one PrC5 square pyramid. There are a spread of Pr–C bond distances ranging from 2.52–2.73 Å. In the second Pr3+ site, Pr3+ is bonded to eight C+3.47- atoms to form distorted PrC8 hexagonal bipyramids that share corners with four equivalent PrC8 hexagonal bipyramids, edges with two equivalent PrC8 hexagonal bipyramids, and edges with eight equivalent PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.72–2.90 Å. In the third Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.67 Å) and two longer (2.70 Å) Pr–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Pr3+ and one Re+3.20+ atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Pr3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to four Pr3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Pr3+ and two equivalent Re+3.20+ atoms to form CPr4Re2 octahedra that share corners with four equivalent CPr4Re2 octahedra and edges with four equivalent CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Re3Si5 by Materials Project

Y2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.47–2.54 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.78 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Y3+, four equivalent Re+4.67+, and two equivalent Si4- atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Re3Si5 by Materials Project

Ce2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ce–Si bond distances ranging from 2.88–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.49–2.52 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.70 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ce3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Ce3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.82 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Ce3+, four equivalent Re+4.67+, and two equivalent Si4- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Re3Si5 by Materials Project

Ho2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.46–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.70 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Ho3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.77 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12(ReC3)5 by Materials Project

Dy12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C+3.47- atoms to form distorted DyC5 square pyramids that share corners with three equivalent DyC5 square pyramids, edges with four equivalent DyC8 hexagonal bipyramids, and an edgeedge with one DyC5 square pyramid. There are a spread of Dy–C bond distances ranging from 2.34–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.47- atoms to form distorted DyC8 hexagonal bipyramids that share corners with four equivalent DyC8 hexagonal bipyramids, edges with two equivalent DyC8 hexagonal bipyramids, and edges with eight equivalent DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.58–2.79 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Dy–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Dy3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–44°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Dy3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Dy3+ and two equivalent Re+3.20+ atoms to form CDy4Re2 octahedra that share corners with four equivalent CDy4Re2 octahedra and edges with four equivalent CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Re3Si5 by Materials Project

Er2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.84–3.23 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the second Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.48 Å) and two longer (2.69 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Er3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.76 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Re+4.67+, and one Si4- atom. The Si–Si bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb12(ReC3)5 by Materials Project

Tb12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+3.47- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4ReC octahedra, corners with three equivalent TbC5 square pyramids, edges with four equivalent TbC8 hexagonal bipyramids, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.36–2.59 Å. In the second Tb3+ site, Tb3+ is bonded to eight C+3.47- atoms to form distorted TbC8 hexagonal bipyramids that share corners with four equivalent TbC8 hexagonal bipyramids, corners with two equivalent CTb4ReC octahedra, edges with two equivalent TbC8 hexagonal bipyramids, and edges with eight equivalent TbC5 square pyramids. The corner-sharing octahedral tilt angles are 98°. There are a spread of Tb–C bond distances ranging from 2.59–2.80 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.54 Å) and two longer (2.57 Å) Tb–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Tb3+ and one Re+3.20+ atom to form a mixture of corner and edge-sharing CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–74°. In the second C+3.47- site, C+3.47- is bonded to four Tb3+, one Re+3.20+, and one C+3.47- atom to form distorted CTb4ReC octahedra that share corners with two equivalent TbC8 hexagonal bipyramids, corners with six CTb5Re octahedra, corners with two equivalent TbC5 square pyramids, and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 42–74°. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Tb3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Tb3+ and two equivalent Re+3.20+ atoms to form CTb4Re2 octahedra that share corners with four equivalent CTb4Re2 octahedra and edges with six CTb5Re octahedra. The corner-sharing octahedra tilt angles range from 5–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12(ReC3)5 by Materials Project

Er12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five C+3.47- atoms to form distorted ErC5 square pyramids that share corners with three equivalent ErC5 square pyramids, edges with four equivalent ErC8 hexagonal bipyramids, and an edgeedge with one ErC5 square pyramid. There are a spread of Er–C bond distances ranging from 2.31–2.54 Å. In the second Er3+ site, Er3+ is bonded to eight C+3.47- atoms to form distorted ErC8 hexagonal bipyramids that share corners with four equivalent ErC8 hexagonal bipyramids, edges with two equivalent ErC8 hexagonal bipyramids, and edges with eight equivalent ErC5 square pyramids. There are a spread of Er–C bond distances ranging from 2.54–2.78 Å. In the third Er3+ site, Er3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.49 Å) and two longer (2.52 Å) Er–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.94 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Er3+ and one Re+3.20+ atom to form a mixture of distorted corner and edge-sharing CEr5Re octahedra. The corner-sharing octahedra tilt angles range from 5–45°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Er3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Er3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Er3+ and two equivalent Re+3.20+ atoms to form CEr4Re2 octahedra that share corners with four equivalent CEr4Re2 octahedra and edges with four equivalent CEr5Re octahedra. The corner-sharing octahedra tilt angles range from 6–26°.

36 MATERIALS SCIENCE↗