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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Re3ClO15 by Materials Project

Ba5(ReO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are one shorter (3.40 Å) and one longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.53 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Re3ClO15 by Materials Project

Sr5(ReO5)3Cl 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 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. The Sr–Cl bond length is 3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. The Sr–Cl bond length is 3.09 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 2.54–2.75 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 1.77–1.86 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 1.75–1.87 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 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the fourth 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 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 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Re7+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Pd(NO2)4 by Materials Project

Re2Pd(NO2)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re2Pd(NO2)4 sheet oriented in the (0, 0, 1) direction. Re5+ is bonded to five O2- atoms to form corner-sharing ReO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–2.11 Å. Pd2+ is bonded in a distorted square co-planar geometry to four N1+ atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Pd–N bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.25 Å. In the second N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one O2- atom. The N–O bond length is 1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Re5+ and one N1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Re5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3O10 by Materials Project

Re3O10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded to five O2- atoms to form corner-sharing ReO5 square pyramids. There are a spread of Re–O bond distances ranging from 1.88–1.90 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.85–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re+6.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+6.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re+6.67+ and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Re+6.67+ and one O2- atom.

36 MATERIALS SCIENCE↗