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Materials Data on Rb2CdP2O7 by Materials Project

Rb2CdP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.38 Å. Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Bi4Se7 by Materials Project

Rb2Bi4Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.70 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.90–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–Se bond distances ranging from 2.88–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–Se bond distances ranging from 2.83–3.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeRbBi4 trigonal bipyramids, edges with four SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with three equivalent SeRb3Bi3 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeRb2Bi3 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–35°. In the fourth Se2- site, Se2- is bonded to three Rb1+ and three Bi3+ atoms to form SeRb3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeRbBi4 trigonal bipyramids, edges with five SeRb3Bi3 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb3Bi3 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with seven SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share corners with three SeRb3Bi3 octahedra, corners with four equivalent SeRb2Bi3 square pyramids, an edgeedge with one SeRb2Bi3 square pyramid, and edges with four SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–43°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three equivalent Bi3+ atoms.

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Materials Data on Rb3Ni2(NO3)7 by Materials Project

Rb3Ni2(NO3)7 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 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.34 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Ni2+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ni2+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ni2+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom.

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Materials Data on Rb3Yb(PO4)2 by Materials Project

Rb3Yb(PO4)2 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 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.26 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 PO4 tetrahedra, and faces with two equivalent YbO6 octahedra. There are six shorter (3.19 Å) and six longer (3.41 Å) Rb–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Yb–O bond lengths are 2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Yb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3NaRe2O9 by Materials Project

Rb3NaRe2O9 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 O2- atoms to form distorted RbO12 cuboctahedra that share corners with nine RbO12 cuboctahedra, corners with three equivalent ReO6 octahedra, faces with seven RbO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Rb–O bond distances ranging from 3.05–3.30 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with twelve RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six equivalent ReO6 octahedra. There are six shorter (3.05 Å) and six longer (3.15 Å) Rb–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Na–O bond lengths are 2.43 Å. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with seven RbO12 cuboctahedra, and a faceface with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.80 Å) and three longer (2.05 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Re7+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Re7+ atom.

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Materials Data on RbRuN2 by Materials Project

RbRuN2 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 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.13–3.50 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.88 Å. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There are a spread of Ru–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Ru5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ru5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ru5+ atoms.

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Materials Data on Rb3(MoCl4)2 by Materials Project

Rb3(MoCl4)2 crystallizes in the orthorhombic Ama2 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 3.36–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.97 Å. Mo+2.50+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Rb1+ and two equivalent Mo+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo+2.50+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbNa2B6BrO10 by Materials Project

RbNa2B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Rb–O bond lengths. Both Rb–Br bond lengths are 3.36 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.02 Å. There are one shorter (3.12 Å) and one longer (3.34 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted NaBr2O4 octahedra that share corners with two equivalent NaBr2O4 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.30 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.23 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaBr2O4 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaBr2O4 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. Br1- is bonded to two equivalent Rb1+ and four Na1+ atoms to form distorted corner-sharing BrRb2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

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Materials Data on Rb2ErTi(PO4)3 by Materials Project

Rb2ErTi(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.30 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.22 Å) Er–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ErO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbLi6B2O6F by Materials Project

RbLi6B2O6F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.17–3.37 Å. There are a spread of Rb–F bond distances ranging from 2.81–3.21 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form a mixture of edge and corner-sharing LiO3F tetrahedra. There are two shorter (2.00 Å) and one longer (2.08 Å) Li–O bond lengths. The Li–F bond length is 1.83 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, three Li1+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+, four Li1+, and one B3+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3LaCl6 by Materials Project

(Rb)2RbLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one RbLaCl6 framework. In the RbLaCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.77 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbCNO by Materials Project

RbCNO crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Rb–N bond lengths. There are two shorter (3.12 Å) and two longer (3.14 Å) Rb–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3LaBr6 by Materials Project

(Rb)2RbLaBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight unii-mlt4718tjw molecules and one RbLaBr6 framework. In the RbLaBr6 framework, Rb1+ is bonded to six equivalent Br1- atoms to form RbBr6 octahedra that share corners with six equivalent LaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Br bond lengths are 3.28 Å. La3+ is bonded to six equivalent Br1- atoms to form LaBr6 octahedra that share corners with six equivalent RbBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Br bond lengths are 2.93 Å. Br1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.

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Materials Data on Rb6CdO4 by Materials Project

Rb6CdO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.07 Å. Cd2+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.24 Å) and three longer (2.33 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Ni2(SO4)3 by Materials Project

Rb2Ni2(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 2.89–3.20 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 2.92–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 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 Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LaNb2ClO7 by Materials Project

(Rb2Cl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent Cl1- atoms. All Rb–O bond lengths are 3.13 Å. All Rb–Cl bond lengths are 3.44 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.72 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBaN3 by Materials Project

RbBaN3 is Ilmenite-like structured and 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 to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ba2+ atoms. In the third N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LuCl5 by Materials Project

Rb2LuCl5 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 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.87 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 3.37–3.72 Å. Lu3+ is bonded to six Cl1- atoms to form corner-sharing LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–Cl bond distances ranging from 2.52–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗

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