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Materials Data on RbReSO3 by Materials Project

RbReSO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to three equivalent S2- and seven O2- atoms. There are a spread of Rb–S bond distances ranging from 3.68–3.83 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.43 Å. Re7+ is bonded in a tetrahedral geometry to one S2- and three O2- atoms. The Re–S bond length is 2.16 Å. There is one shorter (1.75 Å) and two longer (1.76 Å) Re–O bond length. S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Re7+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2HfS4 by Materials Project

Rb2HfS4 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 7-coordinate geometry to seven S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.88 Å. Hf4+ is bonded to six S+1.50- atoms to form distorted edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 7-coordinate geometry to five Rb1+, one Hf4+, and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 6-coordinate geometry to four Rb1+, one Hf4+, and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Hf4+ atoms. In the fourth S+1.50- site, S+1.50- is bonded to three equivalent Rb1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SRb3Hf2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Al2B2O7 by Materials Project

Rb2Al2B2O7 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 2.84–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbMgF3 by Materials Project

RbMgF3 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 in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.50 Å) and three longer (2.99 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six equivalent F1- atoms. All Rb–F bond lengths are 2.87 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three equivalent F1- atoms. All Mg–F bond lengths are 1.96 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mg–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbZnSClO4 by Materials Project

RbZnSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.47 Å. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. The Zn–Cl bond length is 2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2NaAl2(PO4)3 by Materials Project

Rb2NaAl2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.57 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.91 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are three 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 AlO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Na1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, three equivalent Na1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Na2SiO4 by Materials Project

Rb2Na2SiO4 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 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.13 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.64 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, three Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two Na1+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ga2B2O7 by Materials Project

Rb2Ga2B2O7 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 2.76–3.45 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 2.88–3.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ga3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Al2(PO4)3 by Materials Project

Rb3Al2(PO4)3 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.53 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 3.00–3.23 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTi2(PO4)3 by Materials Project

RbTi2(PO4)3 crystallizes in the trigonal R-3 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 RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six shorter (2.91 Å) and six longer (3.44 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.85 Å) and six longer (3.41 Å) Rb–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent RbO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one RbO12 cuboctahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and edges with two RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Sb4S7 by Materials Project

Rb2Sb4S7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with two equivalent SbS5 square pyramids, an edgeedge with one RbS6 octahedra, and edges with two equivalent SbS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.34–3.40 Å. In the second 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 3.32–3.88 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.77 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.17 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 27–92°. There are a spread of Sb–S bond distances ranging from 2.45–3.26 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Rb1+ and two Sb3+ atoms to form distorted SRb2Sb2 trigonal pyramids that share a cornercorner with one SRb2Sb3 square pyramid, corners with three equivalent SRb2Sb2 tetrahedra, a cornercorner with one SRb3Sb2 trigonal bipyramid, edges with two equivalent SRb2Sb3 square pyramids, an edgeedge with one SRb3Sb2 trigonal bipyramid, and an edgeedge with one SRb2Sb2 trigonal pyramid. In the third S2- site, S2- is bonded to three Rb1+ and two Sb3+ atoms to form distorted SRb3Sb2 trigonal bipyramids that share corners with two equivalent SRb2Sb3 square pyramids, corners with six SRb2Sb2 tetrahedra, a cornercorner with one SRb2Sb2 trigonal pyramid, an edgeedge with one SRb2Sb3 square pyramid, an edgeedge with one SRb2Sb2 tetrahedra, an edgeedge with one SRb3Sb2 trigonal bipyramid, and an edgeedge with one SRb2Sb2 trigonal pyramid. In the fourth S2- site, S2- is bonded to two equivalent Rb1+ and two equivalent Sb3+ atoms to form distorted SRb2Sb2 tetrahedra that share corners with two equivalent SRb2Sb3 square pyramids, corners with two equivalent SRb2Sb2 tetrahedra, corners with four equivalent SRb3Sb2 trigonal bipyramids, and edges with two equivalent SRb2Sb2 tetrahedra. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to two Rb1+ and three Sb3+ atoms to form distorted SRb2Sb3 square pyramids that share corners with four SRb2Sb2 tetrahedra, corners with two equivalent SRb3Sb2 trigonal bipyramids, a cornercorner with one SRb2Sb2 trigonal pyramid, an edgeedge with one SRb2Sb3 square pyramid, an edgeedge with one SRb2Sb2 tetrahedra, an edgeedge with one SRb3Sb2 trigonal bipyramid, and edges with two equivalent SRb2Sb2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Rb1+ and two Sb3+ atoms to form distorted SRb2Sb2 tetrahedra that share corners with two equivalent SRb2Sb3 square pyramids, corners with two equivalent SRb2Sb2 tetrahedra, corners with two equivalent SRb3Sb2 trigonal bipyramids, corners with three equivalent SRb2Sb2 trigonal pyramids, an edgeedge with one SRb2Sb3 square pyramid, and an edgeedge with one SRb3Sb2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
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Materials Data on Rb6Si10O23 by Materials Project

Rb6Si10O23 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.24–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.97 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Y(NO3)5 by Materials Project

Rb2Y(NO3)5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.42 Å. Y3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. There are five 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 1.23–1.29 Å. In the second 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 1.23–1.29 Å. In the third 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 1.23–1.29 Å. In the fourth 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 1.23–1.29 Å. In the fifth 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. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Y3+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Y3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGaS2 by Materials Project

RbGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.80 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Rb1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cu4S3)2 by Materials Project

Rb3(Cu4S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) Rb–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Cu–S bond lengths. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GeSe3 by Materials Project

Rb2GeSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with three equivalent GeSe4 tetrahedra, edges with four equivalent RbSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.48–3.79 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, edges with three equivalent RbSe7 pentagonal bipyramids, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to five Rb1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeRb5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInS2 by Materials Project

RbInS2 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 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.49 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 3.39–3.56 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4P2Se9 by Materials Project

Rb4P2Se9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.68–3.91 Å. P4+ is bonded in a tetrahedral geometry to four Se+1.33- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.37 Å. There are five inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Se+1.33- atoms. Both Se–Se bond lengths are 2.38 Å. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Rb1+, one P4+, and one Se+1.33- atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.

36 MATERIALS SCIENCE↗