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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Tm(SO4)3 by Materials Project

Rb3Tm(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.43 Å. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.24–2.53 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.49 Å) and two longer (1.53 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Tm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Tm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm by Materials Project

Rb3Tm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with twelve equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen RbRb8Tm4 cuboctahedra. There are four shorter (4.45 Å) and four longer (4.56 Å) Rb–Rb bond lengths. All Rb–Tm bond lengths are 4.56 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with four equivalent RbRb8Tm4 cuboctahedra, corners with eight equivalent TmRb12 cuboctahedra, edges with twenty-four RbRb8Tm4 cuboctahedra, faces with six equivalent TmRb12 cuboctahedra, and faces with twelve RbRb8Tm4 cuboctahedra. All Rb–Tm bond lengths are 4.45 Å. Tm is bonded to twelve Rb atoms to form TmRb12 cuboctahedra that share corners with four equivalent TmRb12 cuboctahedra, corners with eight equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen RbRb8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm by Materials Project

Rb3Tm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Tm atoms. All Rb–Rb bond lengths are 4.41 Å. All Rb–Tm bond lengths are 4.41 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Tm is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm by Materials Project

Rb3Tm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Tm atoms to form distorted RbRb8Tm4 cuboctahedra that share corners with twelve equivalent RbRb8Tm4 cuboctahedra, edges with eight equivalent TmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Tm4 cuboctahedra, faces with four equivalent TmRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Tm4 cuboctahedra. All Rb–Rb bond lengths are 4.54 Å. All Rb–Tm bond lengths are 4.54 Å. Tm is bonded to twelve equivalent Rb atoms to form TmRb12 cuboctahedra that share corners with twelve equivalent TmRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Tm4 cuboctahedra, faces with six equivalent TmRb12 cuboctahedra, and faces with twelve equivalent RbRb8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm(PO4)2 by Materials Project

Rb3Tm(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are one shorter (2.77 Å) and six longer (2.99 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TmO6 octahedra. All Rb–O bond lengths are 3.39 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Tm–O bond lengths are 2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TmO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Tm3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Tm(SO4)3 by Materials Project

Rb3Tm(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.38 Å. Tm3+ is bonded to seven O2- atoms to form TmO7 pentagonal bipyramids that share corners with five SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.19–2.49 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one TmO7 pentagonal bipyramid and an edgeedge with one TmO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TmO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tm3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Tm3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Tm3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Tm3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Tm3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗