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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr7Re4O19 by Materials Project

Sr7Re4O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three ReO6 octahedra, faces with five SrO12 cuboctahedra, and faces with four ReO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with six ReO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.93 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with three ReO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Re–O bond distances ranging from 1.89–1.99 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with two equivalent ReO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Re–O bond distances ranging from 1.85–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Re6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(ReO3)3 by Materials Project

Sr(ReO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. There are four inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Re–O bond distances ranging from 1.92–2.00 Å. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.89–2.01 Å. In the third Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.91–2.04 Å. In the fourth Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Re+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(ReO6)2 by Materials Project

Sr5Re2O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 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 2.53–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent ReO6 octahedra. All Sr–O bond lengths are 2.46 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.91 Å. In the second Re7+ site, Re7+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.95 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Re–O bond distances ranging from 1.85–1.98 Å. There are six inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four 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 4-coordinate geometry to three Sr2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrReO3 by Materials Project

SrReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Sr–O bond lengths are 2.83 Å. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrReO2 by Materials Project

SrReO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded to six equivalent O atoms to form edge-sharing SrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.52 Å) Sr–O bond lengths. Re is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Re–O bond lengths are 2.08 Å. O is bonded to three equivalent Sr and two equivalent Re atoms to form a mixture of distorted corner and edge-sharing OSr3Re2 trigonal bipyramids.

36 MATERIALS SCIENCE↗