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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.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3SO9 by Materials Project

Zr3SO9 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Zr3SO9 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zr4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSO by Materials Project

ZrOS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr4+ is bonded in a 3-coordinate geometry to four equivalent S2- and three equivalent O2- atoms. There are one shorter (2.60 Å) and three longer (2.76 Å) Zr–S bond lengths. All Zr–O bond lengths are 2.11 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and seven equivalent O2- atoms. There are a spread of S–O bond distances ranging from 2.99–3.25 Å. O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ and seven equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(SO4)2 by Materials Project

Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.30 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 three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZrO7 pentagonal bipyramids. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSO by Materials Project

ZrOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.75 Å) and four longer (2.80 Å) Zr–S bond lengths. All Zr–O bond lengths are 2.21 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ atoms. O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O11O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and one ZrS2O11 cluster. In the ZrS2O11 cluster, Zr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.88–2.81 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSO6 by Materials Project

ZrSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2SO3 by Materials Project

Zr2SO3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Zr4+ is bonded in a body-centered cubic geometry to two equivalent S2- and six O2- atoms. Both Zr–S bond lengths are 2.48 Å. There are four shorter (2.28 Å) and two longer (2.48 Å) Zr–O bond lengths. S2- is bonded in a 10-coordinate geometry to four equivalent Zr4+ and six O2- atoms. There are four shorter (2.73 Å) and two longer (2.76 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form OZr4 tetrahedra that share corners with four equivalent OZr4 tetrahedra and edges with four equivalent OZr4S2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ and two equivalent S2- atoms to form distorted OZr4S2 tetrahedra that share corners with six equivalent OZr4S2 tetrahedra and edges with four equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Zr4+ and four equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O9 by Materials Project

ZrS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZrS2O9 sheet oriented in the (1, 0, 0) direction. Zr is bonded to seven O atoms to form ZrO7 pentagonal bipyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There is one shorter (1.42 Å) and three longer (1.52 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Zr atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O13 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrS2O13 cluster. Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Zr and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) O–O bond length. In the eleventh O site, O is bonded in a single-bond geometry to one Zr atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(SO6)3 by Materials Project

Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗