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Materials Data on Rb2SbN2(O2F)3 by Materials Project

Rb2SbN2(O2F)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.47 Å. There are a spread of Rb–F bond distances ranging from 3.00–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.55 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.11 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.45 Å. There are a spread of Rb–F bond distances ranging from 3.00–3.07 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.47 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.00 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–1.99 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 is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. 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 1.25–1.29 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 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ 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 single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbGe by Materials Project

RbGe crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.70–3.84 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.70–3.82 Å. Ge is bonded in a distorted q6 geometry to seven Rb and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Mg by Materials Project

Rb2Mg crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Rb2Mg ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.10 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.13 Å. Mg is bonded in a 6-coordinate geometry to four Rb and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
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Materials Data on RbHfC(OF)4 by Materials Project

RbHfC(OF2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one RbHfC(OF2)2 framework. In the RbHfC(OF2)2 framework, Rb is bonded in a 6-coordinate geometry to two O and four F atoms. There are one shorter (3.13 Å) and one longer (3.29 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.79–3.40 Å. Hf is bonded to two O and five F atoms to form distorted edge-sharing HfO2F5 pentagonal bipyramids. Both Hf–O bond lengths are 2.29 Å. There are a spread of Hf–F bond distances ranging from 1.97–2.24 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Hf, and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Hf, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Hf atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom. In the third F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one Hf atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsRbMg6 by Materials Project

CsRbMg6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Cs–Rb bond lengths are 3.77 Å. There are a spread of Cs–Mg bond distances ranging from 3.96–4.27 Å. Rb is bonded in a 8-coordinate geometry to two equivalent Cs and seven Mg atoms. There are a spread of Rb–Mg bond distances ranging from 3.91–4.27 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Cs, one Rb, and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Cs and six Mg atoms. There are two shorter (3.02 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs, two equivalent Rb, and four Mg atoms. There are one shorter (3.03 Å) and one longer (3.11 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbMg6Cu by Materials Project

RbMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Cu atoms. There are a spread of Rb–Mg bond distances ranging from 3.44–4.18 Å. Both Rb–Cu bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Rb, two equivalent Mg, and one Cu atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Cu bond length is 2.74 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Rb, four equivalent Mg, and two equivalent Cu atoms. All Mg–Mg bond lengths are 3.24 Å. Both Mg–Cu bond lengths are 3.41 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Rb, two equivalent Mg, and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.78 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and four equivalent Mg atoms. Cu is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Cu5Cl9 by Materials Project

Rb4Cu5Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.96 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.51 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.84 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.65 Å. In the sixth 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 3.37–3.99 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.81 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.63 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.79 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.58 Å. In the third Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.30–2.69 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.74 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.22 Å. In the seventh Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.74 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.64 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.20–2.73 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.19–2.76 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two Cu1+ atoms to form distorted edge-sharing ClRb4Cu2 octahedra. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted octahedral geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Rb1+ and three Cu1+ atoms to form distorted edge-sharing ClRb3Cu3 octahedra. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Bi2 by Materials Project

Bi2Rb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.76–4.17 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.92–4.17 Å. Bi is bonded in a 10-coordinate geometry to nine Rb and one Bi atom. The Bi–Bi bond length is 2.98 Å.

36 MATERIALS SCIENCE↗
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Materials Data on RbYbS2O9 by Materials Project

RbYbS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.20 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one Yb, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Yb atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Rb, one Yb, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb, one Yb, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH4O3 by Materials Project

RbH4O3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two H and eight O atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 3.07–3.17 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one Rb and two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H site, H is bonded in a distorted single-bond geometry to one Rb and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to four equivalent Rb and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to four equivalent Rb and two equivalent H atoms. In the third O site, O is bonded in a water-like geometry to four equivalent Rb and two H atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to four H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSi by Materials Project

RbSi crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are a spread of Rb–Si bond distances ranging from 3.65–3.84 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Rb–Si bond distances ranging from 3.67–3.80 Å. Si is bonded in a 10-coordinate geometry to seven Rb and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5H5(OF3)2 by Materials Project

Rb5H5(OF3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+, two equivalent O2-, and six F1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.09 Å. There are one shorter (3.00 Å) and one longer (3.12 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+, one O2-, and five F1- atoms. The Rb–H bond length is 2.91 Å. The Rb–O bond length is 2.94 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Nb2S10O by Materials Project

Rb4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.48–3.97 Å. The Rb–O bond length is 2.83 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.43–3.82 Å. The Rb–O bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.42–3.72 Å. The Rb–O bond length is 3.37 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to five S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.48–2.53 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.89 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.09 Å. In the second S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, two Nb5+, and one S+1.20- atom. In the fourth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four Rb1+ and two Nb5+ atoms. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three Rb1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7NaZn2O6 by Materials Project

Rb7NaZn2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first 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 2.84–2.98 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 2.79–3.39 Å. In the third 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 2.69–3.49 Å. In the fourth 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 2.76–3.32 Å. In the fifth 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 2.82–3.28 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.85 Å. In the seventh 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 2.90–3.23 Å. Na1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+, one Na1+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb7Th2(P2Se7)3 by Materials Project

Rb7Th2(P2Se7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.06 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–3.96 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.50 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.32 Å. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the fifth P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the sixth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–Se bond lengths. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Th4+, and one P+4.50+ atom. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the nineteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P+4.50+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tc3S7 by Materials Project

Rb5Tc3S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six TcS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.10–3.42 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 3.19–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.78 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.45 Å. In the sixth 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 3.25–3.76 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.77 Å. There are four inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the second Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the third Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tc–S bond distances ranging from 2.42–2.46 Å. In the fourth Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tc–S bond distances ranging from 2.40–2.48 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to five Rb1+ and one Tc3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tc3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2H8O5 by Materials Project

Rb2H8O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four H1+ and five O2- atoms. There are a spread of Rb–H bond distances ranging from 2.83–2.93 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.23 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.34 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Na by Materials Project

(Rb)3Na is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one Rb framework. In the Rb framework, Rb is bonded in a 8-coordinate geometry to eight equivalent Rb atoms. All Rb–Rb bond lengths are 4.72 Å.

36 MATERIALS SCIENCE↗