Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Rb”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb5(FeO2)3 by Materials Project

Rb5(FeO2)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form corner-sharing RbO4 tetrahedra. All Rb–O bond lengths are 2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.36 Å. There are two inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe+2.33+ site, Fe+2.33+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Fe–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two Fe+2.33+ atoms. In the second O2- site, O2- is bonded to five Rb1+ and one Fe+2.33+ atom to form a mixture of distorted edge and corner-sharing ORb5Fe octahedra. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3FeS3 by Materials Project

Rb3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.73 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2NdH8N5O19 by Materials Project

Rb2NdN5H8O19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Rb–H bond length is 3.05 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.53 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 2.87–3.34 Å. Nd3+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.54–2.73 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Nd3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Nd3+, and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Nd3+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg6O7 by Materials Project

RbMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6HfO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.70 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are four shorter (2.12 Å) and one longer (2.43 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, and edges with four equivalent HfO6 octahedra. There are one shorter (2.01 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.18 Å) and one longer (2.64 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with four equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Mg–O bond distances ranging from 1.92–2.24 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent MgO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Hf–O bond distances ranging from 2.03–2.15 Å. There are five inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and one Hf atom to form distorted corner-sharing OHfMg4 trigonal bipyramids. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Mg and one Hf atom. In the third O site, O is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth O site, O is bonded to two equivalent Rb and three Mg atoms to form a mixture of distorted edge and corner-sharing ORb2Mg3 trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to three Mg and two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbNa2 by Materials Project

CsRbNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRbNa2 ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.15 Å. Rb is bonded in a linear geometry to two equivalent Na atoms. Both Rb–Na bond lengths are 4.04 Å. Na is bonded in a linear geometry to one Cs and one Rb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGeO3 by Materials Project

RbGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Rb–O bond lengths are 2.79 Å. Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.97 Å. O is bonded to four equivalent Rb and two equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing ORb4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn5As4 by Materials Project

Rb2Zn5As4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and eight As3- atoms. Both Rb–Rb bond lengths are 3.71 Å. There are a spread of Rb–As bond distances ranging from 3.49–3.88 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.54–2.72 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.52–2.70 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four As3- atoms. There are two shorter (2.59 Å) and two longer (2.67 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Hf(MoO4)6 by Materials Project

Rb8Hf(MoO4)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. In the second 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 2.84–3.40 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 2.75–3.37 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.08 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6Na4Tl13 by Materials Project

Rb6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.88 Å) and four longer (4.12 Å) Rb–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.28 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent Rb, two equivalent Na, and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSnO3 by Materials Project

RbSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Rb–O bond lengths are 2.97 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.10 Å. O is bonded to four equivalent Rb and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing ORb4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Nd(AsS4)4 by Materials Project

Rb8Nd(AsS4)4 crystallizes in the orthorhombic I222 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 S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.94 Å. In the second Rb1+ site, Rb1+ is bonded to eight S+1.94- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent NdS8 hexagonal bipyramids, corners with four equivalent RbS8 hexagonal bipyramids, corners with two equivalent AsS4 tetrahedra, and faces with two equivalent AsS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.49–3.85 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.94- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.79 Å. Nd3+ is bonded to eight S+1.94- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent RbS8 hexagonal bipyramids and edges with four equivalent AsS4 tetrahedra. There are four shorter (3.00 Å) and four longer (3.04 Å) Nd–S bond lengths. As5+ is bonded to four S+1.94- atoms to form AsS4 tetrahedra that share a cornercorner with one RbS8 hexagonal bipyramid, an edgeedge with one NdS8 hexagonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of As–S bond distances ranging from 2.18–2.20 Å. There are four inequivalent S+1.94- sites. In the first S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom. In the second S+1.94- site, S+1.94- is bonded in a 5-coordinate geometry to three Rb1+, one Nd3+, and one As5+ atom. In the third S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Nd3+, one As5+, and one S+1.94- atom. The S–S bond length is 2.88 Å. In the fourth S+1.94- site, S+1.94- is bonded in a 1-coordinate geometry to five Rb1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIO2 by Materials Project

RbO2I crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of two RbO2I frameworks. Rb is bonded in a linear geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.77 Å. O is bonded in a 3-coordinate geometry to one Rb, one O, and one I atom. The O–O bond length is 1.46 Å. The O–I bond length is 2.23 Å. I is bonded in a linear geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2UH2(SeO5)2 by Materials Project

Rb2UH2(SeO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.00–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.18 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.30 Å. U6+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The U–H bond length is 2.73 Å. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one U6+ atom. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Os by Materials Project

Rb3Os is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent Os atoms. All Rb–Os bond lengths are 4.03 Å. Os is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing OsRb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbPdF6 by Materials Project

Cs2RbPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.37 Å. Rb is bonded to six equivalent F atoms to form RbF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Rb, and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo6H2Cl14O by Materials Project

Rb2Mo6H2OCl14 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Rb–O bond length is 2.86 Å. There are a spread of Rb–Cl bond distances ranging from 3.32–3.43 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.42–2.53 Å. In the second Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the third Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.54 Å. In the fourth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.45 Å) and two longer (2.53 Å) Mo–Cl bond lengths. In the fifth Mo2+ site, Mo2+ is bonded in a T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Rb1+ and two H1+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mo2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ti4Tl(PO5)4 by Materials Project

Rb3Ti4Tl(PO5)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.46 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.76–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.81–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ti–O bond distances ranging from 1.81–2.10 Å. Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.18 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two Ti4+, and one Tl1+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, one Tl1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb by Materials Project

RbCs crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Cs–Cs bond lengths are 5.17 Å. All Cs–Rb bond lengths are 5.04 Å. Rb is bonded in a 8-coordinate geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗