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Materials Data on Rb3AgSn3Se8 by Materials Project

Rb3AgSn3Se8 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.51 Å) and four longer (3.72 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Rb–Se bond lengths are 3.72 Å. Ag1+ is bonded to four equivalent Se2- atoms to form distorted AgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Ag–Se bond lengths are 2.83 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share an edgeedge with one AgSe4 tetrahedra and an edgeedge with one SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and two Sn4+ atoms to form a mixture of edge and corner-sharing SeRb2Sn2 trigonal pyramids.

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Materials Data on Rb2Te(WO4)3 by Materials Project

Rb2TeW3O12 crystallizes in the trigonal P31c 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 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.93 Å) and three longer (3.20 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. Te4+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

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Materials Data on Rb4Ti2P6Se25 by Materials Project

Rb4Ti2P6Se25 crystallizes in the orthorhombic Fdd2 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 Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–4.12 Å. Ti4+ is bonded to six Se+1.68- atoms to form TiSe6 octahedra that share edges with three PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share a cornercorner with one PSe4 tetrahedra and an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.14–2.34 Å. In the second P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. There are thirteen inequivalent Se+1.68- sites. In the first Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the third Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.68- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the fifth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to two Rb1+ and one P5+ atom. In the eighth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the ninth Se+1.68- site, Se+1.68- is bonded in a distorted single-bond geometry to one P5+ and one Se+1.68- atom. The Se–Se bond length is 2.36 Å. In the tenth Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh Se+1.68- site, Se+1.68- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two Se+1.68- atoms. In the thirteenth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.

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Materials Data on Rb2AgBr3 by Materials Project

Rb2AgBr3 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 seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with seven RbBr7 pentagonal bipyramids, edges with seven RbBr7 pentagonal bipyramids, edges with four equivalent AgBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.52–3.67 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with three equivalent RbBr7 pentagonal bipyramids, corners with four equivalent AgBr4 tetrahedra, edges with eleven RbBr7 pentagonal bipyramids, and edges with three equivalent AgBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.44–3.70 Å. Ag1+ is bonded to four Br1- atoms to form AgBr4 tetrahedra that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with two equivalent AgBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Ag–Br bond distances ranging from 2.73–2.76 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Ag1+ atom to form a mixture of distorted edge, corner, and face-sharing BrRb5Ag octahedra. The corner-sharing octahedra tilt angles range from 24–55°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Ag1+ atoms.

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Materials Data on Rb3Mn2Cl7 by Materials Project

Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two RbCl sheets oriented in the (0, 0, 1) direction and four RbMnCl3 sheets oriented in the (0, 0, 1) direction. In each RbCl sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.43 Å. Cl1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In each RbMnCl3 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.39 Å) and four longer (3.47 Å) Rb–Cl bond lengths. Mn2+ is bonded to five Cl1- atoms to form corner-sharing MnCl5 square pyramids. There are one shorter (2.42 Å) and four longer (2.47 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Mn2+ atoms.

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Materials Data on RbAu(CN)2 by Materials Project

RbAu(CN)2 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 5-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.05–3.29 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. In the second Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 1.99 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the third C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C3+ atom.

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Materials Data on RbTaN2 by Materials Project

RbTaN2 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 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.15–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.03–3.46 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. In the second Ta5+ site, Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ta5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ta5+ atoms.

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Materials Data on Rb2Te by Materials Project

Rb2Te 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 six equivalent Te2- atoms to form distorted RbTe6 octahedra that share corners with twelve equivalent RbTe6 octahedra, corners with twelve equivalent RbTe5 trigonal bipyramids, edges with six equivalent RbTe6 octahedra, faces with two equivalent RbTe6 octahedra, and faces with six equivalent RbTe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Rb–Te bond distances ranging from 4.02–4.21 Å. In the second Rb1+ site, Rb1+ is bonded to five equivalent Te2- atoms to form distorted RbTe5 trigonal bipyramids that share corners with twelve equivalent RbTe6 octahedra, corners with eight equivalent RbTe5 trigonal bipyramids, edges with six equivalent RbTe5 trigonal bipyramids, and faces with six equivalent RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Rb–Te bond distances ranging from 3.55–4.13 Å. Te2- is bonded in a 11-coordinate geometry to eleven Rb1+ atoms.

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Materials Data on RbCrCl3 by Materials Project

RbCrCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.98 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.83 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.83 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.40–2.80 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.

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Materials Data on Rb2FeI4 by Materials Project

Rb2FeI4 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 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.84–4.44 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.63 Å) and one longer (2.64 Å) Fe–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom.

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Materials Data on RbMnCl3 by Materials Project

RbMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.62 Å) and six longer (3.66 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Rb–Cl bond distances ranging from 3.62–3.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent RbCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.54 Å. In the second Mn2+ site, Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent MnCl6 octahedra and faces with eight RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms.

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Materials Data on Rb2ZnN12 by Materials Project

Rb2ZnN12 crystallizes in the orthorhombic Pca2_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 eight N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 2.97–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.47 Å. Zn2+ is bonded in a distorted tetrahedral geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.82 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Rb1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.21 Å) N–N bond length. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Rb1+ and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Rb1+, one Zn2+, and one N+0.33- atom.

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Materials Data on Rb2HgPSe5 by Materials Project

Rb2HgPSe5 crystallizes in the tetragonal P4_2/n 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 Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.80- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.92 Å. Hg2+ is bonded to four Se+1.80- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra and corners with two equivalent PSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.77 Å. P5+ is bonded to four Se+1.80- atoms to form PSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra. There are a spread of P–Se bond distances ranging from 2.20–2.27 Å. There are five inequivalent Se+1.80- sites. In the first Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to three Rb1+, one Hg2+, and one P5+ atom. In the second Se+1.80- site, Se+1.80- is bonded in a 6-coordinate geometry to four Rb1+, one Hg2+, and one P5+ atom. In the third Se+1.80- site, Se+1.80- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms. In the fourth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.80- site, Se+1.80- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom.

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Materials Data on Rb2CuBr3 by Materials Project

Rb2CuBr3 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 seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with six RbBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten RbBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of Rb–Br bond distances ranging from 3.45–3.57 Å. In the second Rb1+ site, Rb1+ is bonded to seven Br1- atoms to form distorted RbBr7 pentagonal bipyramids that share corners with four equivalent RbBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight RbBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent RbBr7 pentagonal bipyramids. There are a spread of Rb–Br bond distances ranging from 3.48–3.59 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four RbBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven RbBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.58 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing BrRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. In the second Br1- site, Br1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing BrRb5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu1+ atom.

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Materials Data on Rb2ZnBr4 by Materials Project

Rb2ZnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–4.12 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–4.02 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.44 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Rb1+ and one Zn2+ atom.

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DOE OSTI2020

Materials Data on Rb2CoCl4 by Materials Project

Rb2CoCl4 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 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.99 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) Co–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Co2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Rb1+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2BaNb2Se11 by Materials Project

Rb2BaNb2Se11 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 11-coordinate geometry to ten Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.80 Å. Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.27- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.59 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–2.98 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.27- atoms. There are a spread of Nb–Se bond distances ranging from 2.40–2.92 Å. There are eleven inequivalent Se+1.27- sites. In the first Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.44 Å. In the third Se+1.27- site, Se+1.27- is bonded in a 2-coordinate geometry to two Rb1+, two Nb5+, and one Se+1.27- atom. In the fourth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. In the fifth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to two Rb1+, one Ba2+, and one Nb5+ atom. In the sixth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+, one Ba2+, and one Nb5+ atom. In the seventh Se+1.27- site, Se+1.27- is bonded in a distorted L-shaped geometry to two Rb1+ and two Nb5+ atoms. In the eighth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to three Rb1+ and one Nb5+ atom. In the ninth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, one Nb5+, and one Se+1.27- atom. The Se–Se bond length is 2.99 Å. In the tenth Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+ and one Nb5+ atom. In the eleventh Se+1.27- site, Se+1.27- is bonded in a 1-coordinate geometry to one Rb1+, one Ba2+, two Nb5+, and two Se+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCuCl3 by Materials Project

RbCuCl3 crystallizes in the monoclinic C2 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.91 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. In the second Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.90 Å. In the third Cu2+ site, Cu2+ is bonded to six Cl1- atoms to form face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.82 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗