Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Re”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmRe2SiC by Materials Project

SmRe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm2+ 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 (3.14 Å) Sm–Si bond lengths. All Sm–C bond lengths are 2.76 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.49 Å) and two longer (2.52 Å) Re–Si bond lengths. The Re–C bond length is 1.96 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Sm2+ and six equivalent Re3+ atoms. C4- is bonded to four equivalent Sm2+ and two equivalent Re3+ atoms to form a mixture of corner and edge-sharing CSm4Re2 octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Gd(ReO6)3 by Materials Project

Ba6Gd(ReO6)3 crystallizes in the monoclinic C2/m 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, faces with seven BaO12 cuboctahedra, faces with two equivalent GdO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.06 Å. In the second 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 two equivalent GdO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three ReO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ba–O bond distances ranging from 2.95–3.03 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 ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one GdO6 octahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Ba–O bond distances ranging from 2.90–3.04 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Gd–O bond lengths are 2.26 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 BaO12 cuboctahedra, corners with two equivalent GdO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent GdO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ 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 single-bond geometry to four Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y(ReO6)3 by Materials Project

Ba6Y(ReO6)3 crystallizes in the monoclinic C2/m 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, faces with seven BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. In the second 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 two equivalent YO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.03 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three ReO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one YO6 octahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ba–O bond distances ranging from 2.90–3.03 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 ReO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with three ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Ba–O bond distances ranging from 2.95–3.02 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six ReO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Y–O bond lengths are 2.24 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 BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.02 Å. In the second Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent YO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Re–O bond distances ranging from 1.85–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ 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 single-bond geometry to four Ba2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Re(ClO)3 by Materials Project

Cs2Re(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three O2- and nine Cl1- atoms. There are one shorter (3.15 Å) and two longer (3.35 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to six O2- and five Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. There are a spread of Cs–Cl bond distances ranging from 3.53–3.67 Å. Re7+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. All Re–O bond lengths are 1.75 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one Re7+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Si8MoW by Materials Project

WMoRe2Si8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of W–Si bond distances ranging from 2.58–2.65 Å. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.64 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.65 Å. In the second Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.66 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W4+, four equivalent Mo6+, and five Si2- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Mo6+, four equivalent Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Mo6+, and five Si2- atoms. In the sixth Si2- site, Si2- is bonded in a 1-coordinate geometry to one W4+, four equivalent Re3+, and five Si2- atoms. In the seventh Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. In the eighth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent Mo6+, one Re3+, and five Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrYb2(ReO6)2 by Materials Project

Ba3SrYb2(ReO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, 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 BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 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 a spread of Ba–O bond distances ranging from 2.96–2.98 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 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 (2.97 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.96 Å) and six longer (2.97 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 SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.25 Å) and three longer (2.26 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 SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.27 Å) Yb–O bond lengths. 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 SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. 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 SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Re3IO15 by Materials Project

Sr5Re3O15I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- and one I1- atom. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. The Sr–I bond length is 3.34 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- and two equivalent I1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.21 Å. There are one shorter (3.34 Å) and one longer (3.80 Å) Sr–I bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.79 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.88 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. I1- is bonded in a 3-coordinate geometry to four Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReS2ClO9 by Materials Project

ReS2O9Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ReS2O9Cl cluster. Re7+ is bonded to five O2- and one Cl1- atom to form distorted ReClO5 octahedra that share corners with three SO4 tetrahedra. There are a spread of Re–O bond distances ranging from 1.70–2.25 Å. The Re–Cl bond length is 2.24 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ReClO5 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. There are nine 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 S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one S6+ atom. Cl1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReAs3 by Materials Project

ReAs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted body-centered cubic geometry to fourteen As1- atoms. There are a spread of Re–As bond distances ranging from 2.78–3.28 Å. In the second Re3+ site, Re3+ is bonded in a distorted body-centered cubic geometry to fourteen As1- atoms. There are a spread of Re–As bond distances ranging from 2.78–3.28 Å. There are three inequivalent As1- sites. In the first As1- site, As1- is bonded in a distorted body-centered cubic geometry to four Re3+ and four As1- atoms. All As–As bond lengths are 2.78 Å. In the second As1- site, As1- is bonded in a 12-coordinate geometry to six Re3+ and eight equivalent As1- atoms. In the third As1- site, As1- is bonded in a 12-coordinate geometry to six Re3+ and eight equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRe2C3N6O11 by Materials Project

BaRe2C3N6O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaRe2C3N6O11 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ 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 three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.33- and one O2- atom. There is one shorter (1.23 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.45 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. In the sixth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. 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 Re5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one C4+, and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Cu(ReSe4)2 by Materials Project

TaReCuSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReCuSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReCuSe4 sheet, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.60 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent CuSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.51 Å) and three longer (2.66 Å) Re–Se bond lengths. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent CuSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.67 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta+4.50+ and three equivalent Cu1+ atoms to form distorted SeTa3Cu3 pentagonal pyramids that share corners with three equivalent SeCu3Re3 pentagonal pyramids and edges with nine SeTa3Cu3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCu3Re3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms. In the TaSe2 sheet, Ta+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Mn(ReSe4)2 by Materials Project

TaReMnSe4TaSe2ReSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReMnSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReMnSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.64 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent MnSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one MnSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent MnSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.56 Å) and three longer (2.64 Å) Mn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Mn2+ atoms to form distorted edge-sharing SeTa3Mn3 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Mn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re2N5 by Materials Project

Cs3Re2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.00–3.57 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.71 Å. In the fourth Cs1+ site, Cs1+ is bonded to four N3- atoms to form distorted CsN4 tetrahedra that share corners with four ReN4 tetrahedra. There are two shorter (2.93 Å) and two longer (2.94 Å) Cs–N bond lengths. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one CsN4 tetrahedra and corners with three ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one Re6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Re6+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Cs1+ and two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3N5 by Materials Project

Re3N5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with four equivalent ReN5 trigonal bipyramids. There is two shorter (1.86 Å) and two longer (1.88 Å) Re–N bond length. In the second Re5+ site, Re5+ is bonded to five N3- atoms to form distorted ReN5 trigonal bipyramids that share corners with two equivalent ReN4 tetrahedra, corners with four equivalent ReN5 trigonal bipyramids, and edges with two equivalent ReN5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (2.03 Å) Re–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Fe(ReSe4)2 by Materials Project

TaReFeSe4TaSe2ReSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ReSe2 sheet oriented in the (0, 0, 1) direction; one TaReFeSe4 sheet oriented in the (0, 0, 1) direction; and one TaSe2 sheet oriented in the (0, 0, 1) direction. In the ReSe2 sheet, Re3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. All Re–Se bond lengths are 2.54 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaReFeSe4 sheet, Ta4+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TaSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. Re3+ is bonded to six Se2- atoms to form distorted ReSe6 pentagonal pyramids that share corners with six equivalent FeSe6 octahedra, edges with six equivalent ReSe6 pentagonal pyramids, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.51 Å) and three longer (2.65 Å) Re–Se bond lengths. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with six equivalent TaSe6 pentagonal pyramids, corners with six equivalent ReSe6 pentagonal pyramids, edges with six equivalent FeSe6 octahedra, a faceface with one TaSe6 pentagonal pyramid, and a faceface with one ReSe6 pentagonal pyramid. There are three shorter (2.55 Å) and three longer (2.57 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Re3+ and three equivalent Fe2+ atoms to form distorted SeFe3Re3 pentagonal pyramids that share corners with three equivalent SeTa3Fe3 pentagonal pyramids and edges with nine SeFe3Re3 pentagonal pyramids. In the second Se2- site, Se2- is bonded to three equivalent Ta4+ and three equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTa3Fe3 pentagonal pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Re3BrO15 by Materials Project

Sr5Re3O15Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. The Sr–Br bond length is 3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. The Sr–Br bond length is 3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.76 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.87 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReCSN2Cl3O2 by Materials Project

ReO2Cl3CN2S is Modderite structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiocyanamide molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.72 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.28–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReCSN2Cl3O2 by Materials Project

ReO2Cl3CN2S crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four thiourea molecules and four ReO2Cl3 clusters. In each ReO2Cl3 cluster, Re3+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are two shorter (2.31 Å) and one longer (2.32 Å) Re–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re3+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗