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DOE OSTI2020

Materials Data on Rb2Mo(OF2)2 by Materials Project

Rb2MoO2F4 crystallizes in the orthorhombic Cmc2_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 four equivalent O2- and eight F1- atoms. There are two shorter (3.00 Å) and two longer (3.17 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.99–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to four equivalent O2- and seven F1- atoms. There are two shorter (3.05 Å) and two longer (3.23 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. Mo6+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.94–2.09 Å. O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4Fe2S5 by Materials Project

Rb4Fe2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.39 Å. In the third 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 3.24–3.87 Å. In the fourth 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 3.26–3.74 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.25 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, an edgeedge with one SRb4Fe2 octahedra, edges with four SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–67°. In the second S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, edges with two equivalent SRb4Fe2 octahedra, edges with three SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–73°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Fe3+ atoms. In the fifth S2- site, S2- is bonded to four Rb1+ and two equivalent Fe3+ atoms to form distorted SRb4Fe2 octahedra that share corners with four SRb6Fe pentagonal bipyramids, edges with two equivalent SRb4Fe2 octahedra, and edges with three SRb6Fe pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on RbHSO4 by Materials Project

RbHSO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 2.96–3.43 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 2.97–3.18 Å. In the third 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 2.95–3.28 Å. In the fourth 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 2.99–3.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.60 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.60 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.60 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Rb1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(WO4)3 by Materials Project

Rb2(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are three shorter (3.17 Å) and three longer (3.21 Å) Rb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There is two shorter (1.89 Å) and four longer (1.97 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi2O3 by Materials Project

RbLi2O3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one RbLi2O3 ribbon oriented in the (0, 1, 0) direction. Rb is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) Rb–O bond lengths. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four equivalent Li atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent Li atoms. In the third O site, O is bonded in a distorted water-like geometry to one Rb and two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3I2Br by Materials Project

Rb3I2Br is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (3.69 Å) and two longer (3.78 Å) Rb–I bond lengths. Both Rb–Br bond lengths are 3.53 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent I1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing RbI4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Rb–I bond lengths are 3.69 Å. Both Rb–Br bond lengths are 3.68 Å. I1- is bonded to six Rb1+ atoms to form IRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with five equivalent BrRb6 octahedra, and edges with seven equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Br1- is bonded to six Rb1+ atoms to form BrRb6 octahedra that share corners with two equivalent BrRb6 octahedra, corners with four equivalent IRb6 octahedra, edges with two equivalent BrRb6 octahedra, and edges with ten equivalent IRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge(PSe3)4 by Materials Project

Rb4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.02 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 3.58–3.94 Å. In the third 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 3.48–4.20 Å. In the fourth 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 3.46–4.16 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Rb1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Rb1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2SnO12 by Materials Project

Rb2SnO12 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two Rb2SnO12 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.14 Å. Sn is bonded in an octahedral geometry to six equivalent O atoms. All Sn–O bond lengths are 2.22 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Rb and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Sn, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3V(SO5)2 by Materials Project

Rb3V(SO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.52 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 2.94–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.15 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.38 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.10 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V5+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one V5+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCe3 by Materials Project

RbCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ce atoms to form RbCe12 cuboctahedra that share corners with four equivalent RbCe12 cuboctahedra, corners with eight equivalent CeRb4Ce8 cuboctahedra, edges with eight equivalent RbCe12 cuboctahedra, edges with sixteen equivalent CeRb4Ce8 cuboctahedra, faces with four equivalent RbCe12 cuboctahedra, and faces with fourteen CeRb4Ce8 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Rb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Rb and eight Ce atoms to form CeRb4Ce8 cuboctahedra that share corners with twelve equivalent CeRb4Ce8 cuboctahedra, edges with eight equivalent RbCe12 cuboctahedra, edges with sixteen CeRb4Ce8 cuboctahedra, faces with four equivalent RbCe12 cuboctahedra, and faces with fourteen CeRb4Ce8 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Rb and eight equivalent Ce atoms to form CeRb4Ce8 cuboctahedra that share corners with four equivalent CeRb4Ce8 cuboctahedra, corners with eight equivalent RbCe12 cuboctahedra, edges with twenty-four CeRb4Ce8 cuboctahedra, faces with six equivalent RbCe12 cuboctahedra, and faces with twelve CeRb4Ce8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6B by Materials Project

RbMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six Mg atoms. There are four shorter (3.49 Å) and two longer (3.50 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.37 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. B is bonded in a distorted hexagonal planar geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Cu18(Cl15O)2 by Materials Project

Rb11Cu18(OCl15)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.63 Å) Rb–Cl bond lengths. In the second 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 3.30–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.61 Å. In the fourth 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 3.27–3.67 Å. There are eight inequivalent Cu+1.28+ sites. In the first Cu+1.28+ site, Cu+1.28+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.15 Å. In the second Cu+1.28+ site, Cu+1.28+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.83 Å. The Cu–Cl bond length is 2.24 Å. In the third Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.24–2.77 Å. In the fourth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.32–2.37 Å. In the fifth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–Cl bond lengths. In the sixth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.51 Å. In the seventh Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the eighth Cu+1.28+ site, Cu+1.28+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.60 Å) Cu–Cl bond lengths. O2- is bonded in an L-shaped geometry to two equivalent Cu+1.28+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Cu+1.28+ atom. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cu+1.28+ atom to form ClRb5Cu octahedra that share a cornercorner with one ClRb5Cu octahedra, corners with four equivalent ClRb3Cu2 trigonal bipyramids, and faces with three ClRb3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Rb1+ and three Cu+1.28+ atoms. In the fifth Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Cu+1.28+ atoms to form distorted ClRb3Cu2 square pyramids that share corners with two equivalent ClRb4Cu square pyramids, corners with two equivalent ClRb3Cu2 trigonal bipyramids, and a faceface with one ClRb5Cu octahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the seventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu+1.28+ atom to form distorted ClRb4Cu square pyramids that share corners with three ClRb3Cu2 square pyramids, edges with two equivalent ClRb3Cu2 trigonal bipyramids, and faces with two equivalent ClRb5Cu octahedra. In the eighth Cl1- site, Cl1- is bonded to three Rb1+ and two Cu+1.28+ atoms to form distorted ClRb3Cu2 trigonal bipyramids that share corners with two equivalent ClRb5Cu octahedra, a cornercorner with one ClRb3Cu2 square pyramid, corners with two equivalent ClRb3Cu2 trigonal bipyramids, an edgeedge with one ClRb4Cu square pyramid, and an edgeedge with one ClRb3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–42°. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu+1.28+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+1.28+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Te2H3(S2O3)4 by Materials Project

Rb4H3(SO3)4(Te)2(S)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules, eight tellurium molecules, and one Rb4H3(SO3)4 framework. In the Rb4H3(SO3)4 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.17 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Rb1+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Rb1+ atoms. There are two inequivalent S+1.12+ sites. In the first S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S+1.12+ site, S+1.12+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+1.12+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S+1.12+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S+1.12+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S+1.12+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3 by Materials Project

RbBi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.36–3.71 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to four equivalent Rb and one Bi atom. The Bi–Bi bond length is 3.16 Å. In the second Bi site, Bi is bonded in a trigonal planar geometry to three equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiH3(SO4)4 by Materials Project

Rb4LiH3(SO4)4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four 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 2.93–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.29 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.41 Å. In the fourth 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 2.89–3.32 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbDyBr3 by Materials Project

RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.53–3.87 Å. Dy is bonded to six Br atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. All Dy–Br bond lengths are 2.88 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Dy atoms. In the second Br site, Br is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Al2S5 by Materials Project

Rb4Al2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 3.31–3.66 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 3.30–3.80 Å. In the third 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 3.35–3.67 Å. In the fourth Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 pentagonal pyramids that share corners with two equivalent RbS6 pentagonal pyramids, corners with five AlS4 tetrahedra, and edges with two AlS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.20–3.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.34 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent RbS6 pentagonal pyramids, a cornercorner with one AlS4 tetrahedra, an edgeedge with one RbS6 pentagonal pyramid, and an edgeedge with one AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cu2I4O by Materials Project

Rb2Cu2OI4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Rb–O bond length is 2.77 Å. There are a spread of Rb–I bond distances ranging from 3.70–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Rb–O bond length is 2.78 Å. There are a spread of Rb–I bond distances ranging from 3.66–3.87 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.60–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to four I1- atoms to form edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.51–3.78 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, two Cu2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 7-coordinate geometry to four Rb1+, two Cu2+, and one O2- atom.

36 MATERIALS SCIENCE↗