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Materials Data on Y2Re2Si2C by Materials Project

Y2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Y–Si bond distances ranging from 3.03–3.15 Å. Both Y–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 (2.46 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 Y3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.55 Å. C4- is bonded to four equivalent Y3+ and two equivalent Re3+ atoms to form edge-sharing CY4Re2 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Re2Si2C by Materials Project

Er2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Er–Si bond distances ranging from 3.00–3.13 Å. Both Er–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 Er3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.52 Å. C4- is bonded to four equivalent Er3+ and two equivalent Re3+ atoms to form edge-sharing CEr4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Re2Si2C by Materials Project

Pr2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Pr–Si bond distances ranging from 3.14–3.21 Å. Both Pr–C bond lengths are 2.74 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 Pr3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.83 Å. C4- is bonded to four equivalent Pr3+ and two equivalent Re3+ atoms to form edge-sharing CPr4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Re2NiO12 by Materials Project

Ba4Re2NiO12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NiO6 octahedra, and faces with three equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–O bond distances ranging from 2.91–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ReO6 octahedra, and faces with three equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.93 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent NiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with four ReO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.90–2.98 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three equivalent NiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.84 Å) and three longer (1.97 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and a faceface with one NiO6 octahedra. There is three shorter (1.84 Å) and three longer (1.99 Å) Re–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.07 Å) and three longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Re7+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Re7+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CdRe2C2(N2O5)2 by Materials Project

Re2CdC2(N2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2(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 33–49°. There are a spread of Re–O bond distances ranging from 1.73–1.78 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 26–40°. There are a spread of Re–O bond distances ranging from 1.73–1.78 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 2.23–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- 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 distorted bent 120 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ 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 bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ 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 single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReH(CO)4 by Materials Project

ReH(CO)4 crystallizes in the trigonal P3_1 space group. The structure is one-dimensional and consists of three ReH(CO)4 ribbons oriented in the (0, 0, 1) direction. Re7+ is bonded to four C and two equivalent H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Re–C bond distances ranging from 1.93–2.00 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Re–H bond length. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. H1+ is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
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Materials Data on V2Re2O11 by Materials Project

V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one ReO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one ReO6 octahedra and corners with two equivalent ReO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.63–1.94 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to five O2- atoms to form ReO5 trigonal bipyramids that share a cornercorner with one ReO6 octahedra and corners with three VO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.09 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with four VO4 tetrahedra and a cornercorner with one ReO5 trigonal bipyramid. There are a spread of Re–O bond distances ranging from 1.72–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Re6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2ReCl5O by Materials Project

K2ReOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent ReCl5O octahedra. There are eight shorter (3.56 Å) and four longer (3.61 Å) K–Cl bond lengths. Re5+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are four shorter (2.39 Å) and one longer (2.40 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms. In the second O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.38 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Re5+, and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NdRe2SiC by Materials Project

NdRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.04 Å) and two longer (3.16 Å) Nd–Si bond lengths. All Nd–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 (2.50 Å) and two longer (2.53 Å) Re–Si bond lengths. The Re–C bond length is 1.97 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Nd2+ and six equivalent Re3+ atoms. C4- is bonded to four equivalent Nd2+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CNd4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
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Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Re–N bond distances ranging from 1.96–2.35 Å. In the second Re6+ site, Re6+ is bonded to seven N3- atoms to form distorted ReN7 pentagonal bipyramids that share corners with two equivalent NRe3N tetrahedra and faces with two equivalent ReN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.93–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Re6+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Re6+ and one N3- atom. The N–N bond length is 1.36 Å. In the fourth N3- site, N3- is bonded to three Re6+ and one N3- atom to form distorted NRe3N tetrahedra that share corners with two equivalent ReN7 pentagonal bipyramids and corners with two equivalent NRe3N tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaSr3Yb2(ReO6)2 by Materials Project

BaSr3Yb2(ReO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ba–O bond lengths. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.96 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are three shorter (2.94 Å) and nine longer (2.95 Å) Sr–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 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 corners with six YbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, one Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Re3S4O9 by Materials Project

Re3S4O3(O2)3 is High-temperature superconductor structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrogen peroxide molecules and three Re3S4O3 clusters. In each Re3S4O3 cluster, Re6+ is bonded in a distorted single-bond geometry to four S and one O2- atom. There are three shorter (2.39 Å) and one longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second S site, S is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. O2- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Re2Te4Cl22O by Materials Project

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.43 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–78°. There are a spread of Te–Cl bond distances ranging from 2.32–2.99 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 76–77°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReNCl4 by Materials Project

ReNCl4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ReNCl4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Cl1- atoms to form corner-sharing ReCl5 square pyramids. There are a spread of Re–Cl bond distances ranging from 2.28–2.42 Å. In the second Re7+ site, Re7+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.40 Å) Re–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.14–3.65 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.61 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Re7+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent N3- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to three N3- atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRe3H9(S2O3)2 by Materials Project

CaRe3H9(S2O3)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one CaRe3H9(S2O3)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.63 Å) Ca–O bond lengths. Re3+ is bonded to four S2- and one O2- atom to form distorted edge-sharing ReS4O square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–O bond length is 2.10 Å. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Re3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Re3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KReN2 by Materials Project

KReN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.11–3.26 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.21 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.89 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.86–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to three K1+ and two Re5+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReB4 by Materials Project

ReB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.25 Å) and twelve longer (2.38 Å) Re–B bond lengths. In the second Re6+ site, Re6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing ReB12 cuboctahedra. All Re–B bond lengths are 2.40 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Re6+ and seven B+1.50- atoms. There is one shorter (1.69 Å) and six longer (1.94 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Re6+ and five B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InRe4C14I3O14 by Materials Project

InRe2I(ReI)2(CO)14 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of fifty-six formaldehyde molecules, four indium molecules, four Re2I clusters, and four ReI clusters. In each Re2I cluster, Re3+ is bonded in a distorted single-bond geometry to one I1- atom. The Re–I bond length is 2.81 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Re3+ atoms. In each ReI cluster, Re3+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Re–I bond lengths. I1- is bonded in a 4-coordinate geometry to two equivalent Re3+ atoms.

36 MATERIALS SCIENCE↗