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DOE OSTI2020

Materials Data on Rb2Fe2As2O9 by Materials Project

Rb2Fe2As2O9 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 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra and edges with four FeO6 octahedra. There are two shorter (1.96 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two Fe3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cr(ICl)2 by Materials Project

Rb2CrCl2I2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five equivalent I1- and four equivalent Cl1- atoms. There are four shorter (3.78 Å) and one longer (3.91 Å) Rb–I bond lengths. There are two shorter (3.49 Å) and two longer (3.50 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form corner-sharing CrI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–I bond lengths are 2.79 Å. There are two shorter (2.42 Å) and two longer (2.87 Å) Cr–Cl bond lengths. I1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Cr2+ atom. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2GaF6 by Materials Project

Rb2KGaF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra, faces with four equivalent GaF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are eight shorter (3.12 Å) and four longer (3.16 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six GaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.53 Å) and two longer (2.58 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent GaF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one GaF6 octahedra, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of K–F bond distances ranging from 2.56–2.95 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.94 Å) Ga–F bond length. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ga–F bond distances ranging from 1.90–1.95 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Ga3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Rb2V2Mn(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are a spread of Rb–Cl bond distances ranging from 3.41–3.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted MnCl4O2 octahedra that share corners with four equivalent MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–Cl bond distances ranging from 2.58–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2V2Si8O21 by Materials Project

Rb2V2Si8O21 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.41 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 2.88–3.30 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one VO5 square pyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one VO5 square pyramid, corners with three SiO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one V4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mg2(WO4)3 by Materials Project

Rb2Mg2(WO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.13 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 3.22–3.30 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Mg–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb2PO8 by Materials Project

RbSb2PO8 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 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.42 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 2.89–3.50 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mg2Be3F12 by Materials Project

Rb2Mg2Be3F12 crystallizes in the cubic P2_13 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 2.89–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.03 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Mg2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Mg2+, and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbN2 by Materials Project

RbNbN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.14–3.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. All Nb–N bond lengths are 1.96 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form corner-sharing NbN4 tetrahedra. There is one shorter (1.95 Å) and three longer (1.96 Å) Nb–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Nb5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ca2Be3F12 by Materials Project

Rb2Ca2Be3F12 crystallizes in the cubic P2_13 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 3.01–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.08–3.41 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.27 Å) Ca–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CaF6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There is one shorter (1.55 Å) and three longer (1.56 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Ca2+, and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ca2+, and one Be2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Ca2+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Ca2+, and one Be2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2W(OF2)2 by Materials Project

Rb2W(OF2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to four equivalent O2- and eight equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. There are a spread of Rb–F bond distances ranging from 3.06–3.27 Å. W6+ is bonded in an octahedral geometry to two equivalent O2- and four equivalent F1- atoms. Both W–O bond lengths are 1.85 Å. All W–F bond lengths are 1.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom. F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Co2(MoO4)3 by Materials Project

Rb2Co2(MoO4)3 crystallizes in the cubic P2_13 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 3.05–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.53 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mo6+, and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2O7 by Materials Project

Rb2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Rb–O bond distances ranging from 2.81–2.89 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Rb–O bond distances ranging from 2.91–2.94 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.56 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of U–O bond distances ranging from 1.91–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbVSeO5 by Materials Project

RbVSeO5 crystallizes in the monoclinic P2_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 O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.36 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 2.95–3.60 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V5+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2P by Materials Project

Rb2P is Cotunnite structured and 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 to four equivalent P2- atoms to form a mixture of edge and corner-sharing RbP4 tetrahedra. There are one shorter (3.40 Å) and three longer (3.47 Å) Rb–P bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent P2- atoms. There are two shorter (3.62 Å) and one longer (3.64 Å) Rb–P bond lengths. P2- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th(AsO4)2 by Materials Project

Rb2Th(AsO4)2 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 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.18 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 2.82–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.55 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Th4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Th4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaF5 by Materials Project

Rb2LaF5 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 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.07 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 2.87–3.18 Å. La3+ is bonded to seven F1- atoms to form distorted edge-sharing LaF7 pentagonal bipyramids. There are a spread of La–F bond distances ranging from 2.34–2.47 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3AuCl6 by Materials Project

Rb3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Rb–Cl bond lengths are 3.96 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.07 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a distorted linear geometry to five Rb1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗