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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3U2(PO5)4 by Materials Project

Ba3U2(PO5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.16 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one U, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one U, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba, one U, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one U, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2U(PO5)2 by Materials Project

Ba2U(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.07 Å. U6+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU2P2O19 by Materials Project

BaU2P2O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one U atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one U atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.30 Å) O–O bond length. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a water-like geometry to one Ba and one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗