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Materials Data on RbCu3P3(O4F3)2 by Materials Project

RbCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.27 Å. Both Rb–F bond lengths are 3.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and one F1- atom to form distorted CuO3F tetrahedra that share corners with three PO2F2 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.15 Å. The Cu–F bond length is 2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 2.07 Å. There are two shorter (1.90 Å) and two longer (2.62 Å) Cu–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.58 Å) P–F bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. 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 P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Cu8(GeS4)3 by Materials Project

Rb4Cu8(GeS4)3 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four S2- atoms to form distorted RbS4 trigonal pyramids that share corners with four GeS4 tetrahedra. There are two shorter (3.14 Å) and two longer (3.24 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Rb–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.25 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent RbS4 trigonal pyramids. There are two shorter (2.26 Å) and two longer (2.28 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent RbS4 trigonal pyramids. All Ge–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Cu1+, and one Ge4+ atom. In the third S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3FeS3 by Materials Project

Rb3FeS3 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 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.62 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.33 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeH12(SO7)2 by Materials Project

Rb2FeH12(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 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.35 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.23 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 1.00 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 1.00 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted 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 distorted water-like geometry to one Rb1+, one Fe2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Fe2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrN2 by Materials Project

RbCrN2 crystallizes in the orthorhombic Pbcm 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 N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Rb–N bond distances ranging from 3.33–3.43 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Rb1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Rb1+ and two equivalent Cr5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Zn2(MoO4)3 by Materials Project

Rb2Zn2(MoO4)3 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 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.35 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 2.76–3.11 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 four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cd3SnAs4 by Materials Project

Rb2Cd3SnAs4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six As3- atoms to form distorted RbAs6 octahedra that share corners with five equivalent SnAs4 tetrahedra, corners with seven CdAs4 tetrahedra, edges with six RbAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with five CdAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.46–3.66 Å. In the second Rb1+ site, Rb1+ is bonded to six As3- atoms to form distorted RbAs6 octahedra that share a cornercorner with one SnAs4 tetrahedra, corners with eleven CdAs4 tetrahedra, edges with six RbAs6 octahedra, edges with two equivalent SnAs4 tetrahedra, and edges with four CdAs4 tetrahedra. There are a spread of Rb–As bond distances ranging from 3.51–3.70 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with two equivalent CdAs4 tetrahedra, corners with four equivalent SnAs4 tetrahedra, edges with three RbAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of Cd–As bond distances ranging from 2.77–2.89 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form distorted CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three RbAs6 octahedra, an edgeedge with one CdAs4 tetrahedra, and edges with two equivalent SnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Cd–As bond distances ranging from 2.64–3.09 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with six CdAs4 tetrahedra, edges with three RbAs6 octahedra, an edgeedge with one SnAs4 tetrahedra, and edges with two equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Cd–As bond distances ranging from 2.68–3.08 Å. Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with six RbAs6 octahedra, corners with two equivalent SnAs4 tetrahedra, corners with four equivalent CdAs4 tetrahedra, edges with three RbAs6 octahedra, and edges with three CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are two shorter (2.69 Å) and two longer (2.79 Å) Sn–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+ and four Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, three Cd2+, and one Sn4+ atom. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, three Cd2+, and one Sn4+ atom. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to three Rb1+, two Cd2+, and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3HoV2O8 by Materials Project

Rb3HoV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are six shorter (3.18 Å) and six longer (3.52 Å) Rb–O bond lengths. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Ho–O bond lengths are 2.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.78 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Ho3+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnBr4 by Materials Project

Rb2ZnBr4 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 Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.06 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg30O31 by Materials Project

RbLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four Mg2+ and five O2- atoms. There are two shorter (2.75 Å) and two longer (2.76 Å) Rb–Mg bond lengths. There are four shorter (2.47 Å) and one longer (2.88 Å) Rb–O bond lengths. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 1.97–2.35 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgRbO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Mg–O bond distances ranging from 1.95–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.03–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to one Rb1+ and five O2- atoms to form distorted MgRbO5 square pyramids that share corners with four MgO6 octahedra, corners with four ORbLiMg4 octahedra, a cornercorner with one ORbMg5 square pyramid, corners with three MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–134°. There are a spread of Mg–O bond distances ranging from 1.89–2.14 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgRbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgRbO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgRbO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to one Rb1+ and five O2- atoms to form distorted MgRbO5 square pyramids that share corners with four MgO6 octahedra, corners with four ORbLiMg4 octahedra, a cornercorner with one ORbMg5 square pyramid, corners with three MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgRbO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–133°. There are a spread of Mg–O bond distances ranging from 1.91–2.12 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgRbO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent ORbMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 square pyramids that share corners with four OLiMg5 octahedra, corners with four MgRbO5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent ORbMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eleven OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to one Rb1+, one Li1+, and four Mg2+ atoms to form distorted ORbLiMg4 octahedra that share corners with six ORbLiMg4 octahedra, corners with four MgRbO5 square pyramids, edges with ten OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–37°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OLiMg5 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with six OLiMg5 octahedra, corners with four MgRbO5 square pyramids, edges with ten OMg6 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 5–36°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one ORbMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiSO4 by Materials Project

RbLiSO4 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 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.60 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.53 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Li1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TiV3(PO6)3 by Materials Project

Rb2TiV3(PO6)3 crystallizes in the hexagonal P6cc 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 2.94–3.44 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.96 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–33°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo3P3O17 by Materials Project

Rb2Mo3P3O17 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 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.70 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 2.92–3.29 Å. There are three inequivalent Mo+5.67+ sites. In the first Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.18 Å. In the second Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.73–2.22 Å. In the third Mo+5.67+ site, Mo+5.67+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one Mo+5.67+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo+5.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.67+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2EuGa(SiO3)4 by Materials Project

Rb2EuGa(SiO3)4 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.21 Å. Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with five SiO4 tetrahedra, edges with two equivalent EuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.79 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.86 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 two equivalent EuO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO7 pentagonal bipyramid, a cornercorner with one GaO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one EuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Eu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Eu3+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Eu3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ga3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Co2(SO4)3 by Materials Project

Rb2Co2(SO4)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 2.91–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.49 Å. 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 SO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 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 SO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.15 Å) Co–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Co2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Co2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Co2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6HgSe4 by Materials Project

Rb6HgSe4 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 to four Se2- atoms to form distorted RbSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent RbSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are three shorter (3.42 Å) and one longer (3.50 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.77 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent RbSe4 tetrahedra and edges with three equivalent RbSe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Rb1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H(SeO4)2 by Materials Project

Rb3H(SeO4)2 crystallizes in the monoclinic C2/m 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 six O2- atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Rb–O bond lengths. 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 3.09–3.27 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2AuI by Materials Project

Rb2AuI crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb2AuI ribbons oriented in the (0, 1, 0) direction. Rb1+ is bonded in a linear geometry to one Au1- and one I1- atom. The Rb–Au bond length is 3.22 Å. The Rb–I bond length is 3.41 Å. Au1- is bonded in a linear geometry to two equivalent Rb1+ atoms. I1- is bonded in a linear geometry to two equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗