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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Er2ReC2 by Materials Project

Er2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Er–C bond distances ranging from 2.50–2.64 Å. In the second Er site, Er is bonded to five C atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are a spread of Er–C bond distances ranging from 2.48–2.55 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Er and one Re atom to form a mixture of edge and corner-sharing CEr5Re octahedra. The corner-sharing octahedra tilt angles range from 2–37°. In the second C site, C is bonded to four Er and two equivalent Re atoms to form a mixture of edge and corner-sharing CEr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 11–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2ReC2 by Materials Project

Y2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Y–C bond distances ranging from 2.54–2.71 Å. In the second Y site, Y is bonded to five C atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.58 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Y and one Re atom to form a mixture of corner and edge-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°. In the second C site, C is bonded to four Y and two equivalent Re atoms to form a mixture of corner and edge-sharing CY4Re2 octahedra. The corner-sharing octahedra tilt angles range from 11–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2ReC2 by Materials Project

Pr2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted square co-planar geometry to four C atoms. There are a spread of Pr–C bond distances ranging from 2.67–2.97 Å. In the second Pr site, Pr is bonded to five C atoms to form a mixture of distorted corner and edge-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.61–2.73 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Pr and one Re atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–44°. In the second C site, C is bonded to four Pr and two equivalent Re atoms to form a mixture of corner and edge-sharing CPr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–44°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3As7 by Materials Project

Re3As7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Re+4.33+ is bonded in a 8-coordinate geometry to eight As+1.86- atoms. There are four shorter (2.59 Å) and four longer (2.63 Å) Re–As bond lengths. There are two inequivalent As+1.86- sites. In the first As+1.86- site, As+1.86- is bonded in a 4-coordinate geometry to three equivalent Re+4.33+ and one As+1.86- atom. The As–As bond length is 2.58 Å. In the second As+1.86- site, As+1.86- is bonded in a 8-coordinate geometry to four equivalent Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Re6O19 by Materials Project

La4Re6O19 crystallizes in the cubic I23 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.58 Å. Re+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Re–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdRe2(H2O5)2 by Materials Project

Re2Cd(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.42 Å. In the second Re7+ site, Re7+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–2.49 Å. In the third Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. In the fourth 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 Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.07–2.92 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.69 Å. There are eight 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 0.99 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 0.98 Å. In the sixth 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 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 O2- atom. The H–O bond length is 1.01 Å. There are twenty 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 single-bond geometry to two Re7+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Re7+ atoms. 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 single-bond geometry to one Cd2+ atom. In the sixth O2- site, O2- is bonded in a single-bond 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 bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two Cd2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Cd2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+, one Cd2+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Re7+, one Cd2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3KRe6C6(S4N3)2 by Materials Project

Cs3KRe6C6(N3S4)2 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. There are two shorter (3.16 Å) and two longer (3.75 Å) Cs–N bond lengths. There are two shorter (3.63 Å) and two longer (3.93 Å) Cs–S bond lengths. K1+ is bonded in a distorted octahedral geometry to six equivalent N3- atoms. All K–N bond lengths are 2.99 Å. Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+1.33+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Re+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two 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. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5Re5Si9 by Materials Project

U5Re5Si9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are six shorter (2.88 Å) and three longer (2.97 Å) U–Si bond lengths. In the second U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.86–3.02 Å. In the third U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. In the fourth U+4.20+ site, U+4.20+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) U–Si bond lengths. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.70 Å. In the second Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Re–Si bond lengths are 2.70 Å. In the third Re3+ site, Re3+ is bonded to six Si4- atoms to form a mixture of distorted corner and face-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.42–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to five Si4- atoms to form ReSi5 square pyramids that share corners with two equivalent ReSi6 octahedra, corners with four equivalent ReSi5 square pyramids, and a faceface with one ReSi6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Re–Si bond distances ranging from 2.48–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four U+4.20+, three Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three U+4.20+, four Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.68 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five U+4.20+, three Re3+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four U+4.20+, three Re3+, and three Si4- atoms. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(ReO4)2 by Materials Project

Pr(ReO4)2 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Pr(ReO4)2 sheet oriented in the (0, 0, 1) direction. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent ReO4 tetrahedra. All Pr–O bond lengths are 2.39 Å. Re+6.50+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is one shorter (1.74 Å) and three longer (1.78 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReBrCl3 by Materials Project

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Cl by Materials Project

Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReOF4 by Materials Project

ReOF4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ReOF4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.36 Å. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.38 Å. There are two 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 Re6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Re6+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Re6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2N2ClF9 by Materials Project

Re2N2ClF9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form distorted corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.67 Å. There are a spread of Re–F bond distances ranging from 1.89–2.38 Å. In the second Re4+ site, Re4+ is bonded to one N1+ and five F1- atoms to form corner-sharing ReNF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Re–N bond length is 1.74 Å. There is four shorter (1.88 Å) and one longer (1.99 Å) Re–F bond length. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Re4+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one Re4+ atom. Cl1- is bonded in a 2-coordinate geometry to one N1+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 2.73–3.27 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ and one Cl1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Re4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Re2Si3 by Materials Project

Sc3Re2Si3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.53–2.77 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, a cornercorner with one ScSi5 trigonal bipyramid, an edgeedge with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi5 trigonal bipyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, corners with two equivalent ScSi5 trigonal bipyramids, an edgeedge with one ScSi6 pentagonal pyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fifth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.08 Å. In the sixth Sc2+ site, Sc2+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with three ScSi6 pentagonal pyramids, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one ScSi5 trigonal bipyramid. There are a spread of Sc–Si bond distances ranging from 2.77–3.07 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.50 Å. In the second Re3+ site, Re3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.40–2.52 Å. In the third Re3+ site, Re3+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Re–Si bond lengths. In the fourth Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc2+, three Re3+, and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Re3+, and one Si4- atom. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Sc2+ and four Re3+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc2+, four Re3+, and one Si4- atom. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SeCl)7 by Materials Project

Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Re7+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re7+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SCl)7 by Materials Project

Re3(SCl)7 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two Re3(SCl)7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. Both Re–Cl bond lengths are 2.39 Å. In the second Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.37–2.46 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) Re–Cl bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Re7+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The S–Cl bond length is 2.71 Å. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+, one S2-, and four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.71–3.60 Å. In the fifth S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗