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DOE OSTI2020

Materials Data on CdRe2H8C2(N2O5)2 by Materials Project

Re2CdC2H8(N2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2H8(N2O5)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Re4H16C3(N2O7)3 by Materials Project

Sr2Re4C3H16(N2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four Sr2Re4C3H16(N2O7)3 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.81 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.28 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re7+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRe2(H2O3)4 by Materials Project

BaRe2H6O11H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one BaRe2H6O11 framework. In the BaRe2H6O11 framework, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5MnRe3O16 by Materials Project

La5Re3MnO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.56 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.62 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one MnO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Re–O bond distances ranging from 1.95–2.07 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Re–O bond distances ranging from 1.92–2.02 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Mn–O bond distances ranging from 2.14–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Re5+, and one Mn2+ atom to form distorted corner-sharing OLa2MnRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Re5+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Re5+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(ReO4)2 by Materials Project

Mg(ReO4)2 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.26 Å) Mg–O bond lengths. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2H6PbC(NO5)2 by Materials Project

Re2PbCH6(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2PbCH6(NO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.36 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.07 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Re7+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2ReO5 by Materials Project

Y2ReO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.64 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Re4+ atom to form a mixture of distorted corner and edge-sharing OY3Re tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Re4+ atom. In the third O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY3Re tetrahedra and edges with six OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY3Re tetrahedra and edges with two equivalent OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReClO3 by Materials Project

ReO3Cl is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ReO3Cl clusters. Re7+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is one shorter (1.72 Å) and two longer (1.73 Å) Re–O bond length. The Re–Cl bond length is 2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(ReB2)3 by Materials Project

Sm2(ReB2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Sm–B bond distances ranging from 2.73–3.18 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.13–2.30 Å. In the second Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.25–2.38 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to three equivalent Sm3+, four Re4+, and one B3- atom. The B–B bond length is 1.82 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Re4+, and two B3- atoms. There is one shorter (1.82 Å) and one longer (1.88 Å) B–B bond length. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sm3+, three Re4+, and three B3- atoms. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe2(ReO6)2 by Materials Project

Ca3Fe2(ReO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Re–O bond distances ranging from 1.87–2.00 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re6+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form distorted corner-sharing OCa2FeRe tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Re6+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeRe trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Re6+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Re6+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Re2Si2C by Materials Project

La2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are one shorter (3.18 Å) and four longer (3.25 Å) La–Si bond lengths. Both La–C bond lengths are 2.77 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.46 Å) and two longer (2.47 Å) Re–Si bond lengths. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent La3+ and three equivalent Re3+ atoms. C4- is bonded to four equivalent La3+ and two equivalent Re3+ atoms to form edge-sharing CLa4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Re2Si2C by Materials Project

Ho2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ho–Si bond distances ranging from 3.01–3.14 Å. Both Ho–C bond lengths are 2.62 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.45 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.94 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ho3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.53 Å. C4- is bonded to four equivalent Ho3+ and two equivalent Re3+ atoms to form edge-sharing CHo4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Re2Si2C by Materials Project

Tb2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Tb–Si bond distances ranging from 3.04–3.15 Å. Both Tb–C bond lengths are 2.65 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Tb3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.57 Å. C4- is bonded to four equivalent Tb3+ and two equivalent Re3+ atoms to form edge-sharing CTb4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Re2Si2C by Materials Project

Sm2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Sm–Si bond distances ranging from 3.09–3.17 Å. Both Sm–C bond lengths are 2.69 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.47 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sm3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.65 Å. C4- is bonded to four equivalent Sm3+ and two equivalent Re3+ atoms to form edge-sharing CSm4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Re2Si2C by Materials Project

Gd2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Gd–Si bond distances ranging from 3.06–3.15 Å. Both Gd–C bond lengths are 2.66 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Gd3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.60 Å. C4- is bonded to four equivalent Gd3+ and two equivalent Re3+ atoms to form edge-sharing CGd4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Re2Si2C by Materials Project

Nd2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Nd–Si bond distances ranging from 3.12–3.19 Å. Both Nd–C bond lengths are 2.72 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Re–Si bond lengths are 2.47 Å. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.75 Å. C4- is bonded to four equivalent Nd3+ and two equivalent Re3+ atoms to form edge-sharing CNd4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Re2Si2C by Materials Project

Ce2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ce–Si bond distances ranging from 3.09–3.18 Å. Both Ce–C bond lengths are 2.68 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.47 Å) and two longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ce3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.59 Å. C4- is bonded to four equivalent Ce3+ and two equivalent Re3+ atoms to form edge-sharing CCe4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Re2Si2C by Materials Project

Dy2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Dy–Si bond distances ranging from 3.02–3.14 Å. Both Dy–C bond lengths are 2.64 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.45 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Dy3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Re3+ atoms to form edge-sharing CDy4Re2 octahedra.

36 MATERIALS SCIENCE↗