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Materials Data on RbSb3S5O by Materials Project

RbSb3S5O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to five S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.76 Å. There are one shorter (2.86 Å) and one longer (3.24 Å) Rb–O bond lengths. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.77 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.19 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.88 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Sb+3.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Rb1+, two Sb+3.67+, and one O2- atom. The S–O bond length is 1.54 Å. In the fifth S2- site, S2- is bonded to two equivalent Rb1+ and two Sb+3.67+ atoms to form distorted corner-sharing SRb2Sb2 trigonal pyramids. O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti4H3F21 by Materials Project

Rb2Ti4H3F21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Ti–F bond distances ranging from 1.79–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ti–F bond distances ranging from 1.80–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ti–F bond distances ranging from 1.79–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Ti–F bond distances ranging from 1.80–2.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.56 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.59 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.60 Å) H–F bond length. There are twenty-one inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to three Rb1+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Ti4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom. In the thirteenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Ti4+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Ti4+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Ti4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Ti4+ atom. In the twenty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb2Sb4F15 by Materials Project

CsRb2Sb4F15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.52 Å. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.10 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.62 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.15 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, one Rb1+, and one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and two Sb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one Cs1+, one Rb1+, and two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two Rb1+, and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3ScF6 by Materials Project

Rb3ScF6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.93 Å) and four longer (3.28 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.69 Å) and four longer (2.75 Å) Rb–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. All Sc–F bond lengths are 2.04 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sc3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Rb1+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Zr(MoO4)3 by Materials Project

Rb2Zr(MoO4)3 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.50 Å. In the second 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 3.14–3.53 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.12 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There is two shorter (1.75 Å) and two longer (1.85 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, 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 single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Zr4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ga2(Se2O7)2 by Materials Project

Rb3Ga2(Se2O7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two 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 2.88–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.74 Å) and four longer (3.43 Å) Rb–O bond lengths. Ga+2.50+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga+2.50+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Ga+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga+2.50+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbVOF3 by Materials Project

RbVOF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven F1- atoms. Both Rb–O bond lengths are 3.04 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.17 Å. V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 18°. The V–O bond length is 1.64 Å. There are a spread of V–F bond distances ranging from 1.92–2.23 Å. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one V4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC3S2(O2F3)2 by Materials Project

RbCS2O4F3CCF3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules; eight methane molecules; and two RbCS2O4F3 sheets oriented in the (1, 0, 0) direction. In each RbCS2O4F3 sheet, Rb1+ is bonded in a 7-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.54 Å. The Rb–F bond length is 3.38 Å. C+3.67+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are two inequivalent S1+ sites. In the first S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S1+ site, S1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C+3.67+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+3.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbUF5 by Materials Project

RbUF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.41 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.16–2.71 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.17–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two U4+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Rb1+ and three U4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one U4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two U4+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one U4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one U4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent U4+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two U4+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Si2Se5 by Materials Project

Rb2Si2Se5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.20–2.34 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.19–2.34 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Si4+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two Rb1+ and two Si4+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Rb1+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2P2Pd by Materials Project

Rb2PdP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.46 Å) and four longer (3.63 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. There are two shorter (3.50 Å) and four longer (3.82 Å) Rb–P bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.43 Å. P3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pd4+, and one P3- atom. The P–P bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMo3Cl7 by Materials Project

RbMo3Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.17 Å) and two longer (3.27 Å) Rb–Cl bond lengths. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.51 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are three shorter (2.49 Å) and two longer (2.50 Å) Mo–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three 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 a 3-coordinate geometry to two equivalent Rb1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PtS2)3 by Materials Project

Rb2U(PtS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Rb–S bond lengths are 3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.82 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.74 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbU3F10 by Materials Project

RbU3F10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. All Rb–F bond lengths are 2.79 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.35–2.53 Å. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.34–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two U3+ atoms. In the third F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fourth F1- site, F1- is bonded to one Rb1+ and three U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the fifth F1- site, F1- is bonded to one Rb1+ and three equivalent U3+ atoms to form a mixture of edge and corner-sharing FRbU3 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent U3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2WSe4 by Materials Project

Rb2WSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.70–3.83 Å. W6+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of W–Se bond distances ranging from 2.33–2.36 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the second Se2- site, Se2- is bonded to five Rb1+ and one W6+ atom to form a mixture of distorted edge and corner-sharing SeRb5W octahedra. The corner-sharing octahedra tilt angles range from 19–69°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PdS2)3 by Materials Project

Rb2U(PdS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.33 Å) and four longer (3.34 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.74–3.80 Å. U4+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) U–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U4+, and two Pd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U4+, and two equivalent Pd2+ atoms to form a mixture of distorted edge, corner, and face-sharing SRb3UPd2 octahedra. The corner-sharing octahedra tilt angles range from 27–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ca2Cl7 by Materials Project

Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.82 Å) Rb–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.70 Å) and one longer (2.73 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH12(SO7)2 by Materials Project

Rb2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.43 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗