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DOE OSTI2020

Materials Data on Rb3Cd(BO2)5 by Materials Project

Rb3Cd(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.85–3.49 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 2.86–3.18 Å. In the third Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with two equivalent CdO4 tetrahedra, edges with two equivalent BO4 tetrahedra, and faces with two equivalent RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.36 Å. Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.25 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share edges with two equivalent RbO8 hexagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Cd2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbU3 by Materials Project

RbU3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent U atoms to form RbU12 cuboctahedra that share corners with twelve equivalent RbU12 cuboctahedra, edges with twenty-four equivalent URb4U8 cuboctahedra, faces with six equivalent RbU12 cuboctahedra, and faces with twelve equivalent URb4U8 cuboctahedra. All Rb–U bond lengths are 3.23 Å. U is bonded to four equivalent Rb and eight equivalent U atoms to form distorted URb4U8 cuboctahedra that share corners with twelve equivalent URb4U8 cuboctahedra, edges with eight equivalent RbU12 cuboctahedra, edges with sixteen equivalent URb4U8 cuboctahedra, faces with four equivalent RbU12 cuboctahedra, and faces with fourteen equivalent URb4U8 cuboctahedra. All U–U bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Sb2Br9 by Materials Project

Rb3Sb2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.54–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.14 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.63–4.15 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–Br bond distances ranging from 2.70–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to six Br1- atoms to form corner-sharing SbBr6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sb–Br bond distances ranging from 2.68–3.06 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom. In the fifth Br1- site, Br1- is bonded to three Rb1+ and two equivalent Sb3+ atoms to form distorted edge-sharing BrRb3Sb2 trigonal bipyramids. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Sb3+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Sb3+ atoms. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb4Bi by Materials Project

Rb4Bi is Silicon tetrafluoride-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Rb4Bi clusters. Rb is bonded in a single-bond geometry to one Bi atom. The Rb–Bi bond length is 3.46 Å. Bi is bonded in a tetrahedral geometry to four equivalent Rb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3EuCl6 by Materials Project

Rb3EuCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 3.58–3.95 Å. In the second 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 3.29–3.74 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 3.35–3.77 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.70–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.73–2.76 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Eu3+ atom to form distorted face-sharing ClRb4Eu square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3La3(BO3)4 by Materials Project

Rb3La3(BO3)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.03 Å. In the second 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 2.83–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.37 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.69 Å. In the second La3+ site, La3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.62 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are five 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 are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, three La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one La3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent La3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two La3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent La3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two La3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one La3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two La3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3YbN6 by Materials Project

Rb3YbN6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.04–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 2.92–3.44 Å. Yb3+ is bonded in an octahedral geometry to six N1- atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.44 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the third N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the fifth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom. In the sixth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Yb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3P4H9O16 by Materials Project

Rb3P4H9O16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 2.92–3.16 Å. In the second 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 2.92–3.16 Å. In the third 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 2.95–3.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.32 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one P5+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2MoS3O by Materials Project

Rb2MoS3O 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 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.83 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Rb–O bond lengths. 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 3.42–3.59 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb5V3O10 by Materials Project

Rb5V3O10 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three 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 2.93–3.38 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 2.80–3.21 Å. In the third Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.88–2.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent RbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of V–O bond distances ranging from 1.71–1.87 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.68 Å) and two longer (1.81 Å) V–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRbHg2 by Materials Project

RbKHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbKHg2 ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent Hg atoms. Both Rb–Hg bond lengths are 3.77 Å. K is bonded in a linear geometry to two equivalent Hg atoms. Both K–Hg bond lengths are 3.67 Å. Hg is bonded in a linear geometry to one Rb and one K atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsRb3 by Materials Project

CsRb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. All Cs–Rb bond lengths are 5.15 Å. Rb is bonded in a distorted square co-planar geometry to four equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2Al3Si3O13 by Materials Project

Rb2O2(Na2Al3(SiO4)3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two Rb2O2 ribbons oriented in the (1, 0, 0) direction and one Na2Al3(SiO4)3 framework. In each Rb2O2 ribbon, Rb is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.85 Å. O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the Na2Al3(SiO4)3 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbB by Materials Project

BRb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded to six equivalent B atoms to form a mixture of edge and corner-sharing RbB6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–B bond lengths are 3.34 Å. B is bonded to six equivalent Rb atoms to form a mixture of edge and corner-sharing BRb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6InP3S14 by Materials Project

Rb6InP3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.58–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.69 Å. In3+ is bonded to six S+1.71- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share an edgeedge with one InS6 octahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the second S+1.71- site, S+1.71- is bonded in a 6-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one S+1.71- atom. The S–S bond length is 2.06 Å. In the fourth S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to three Rb1+, one P5+, and one S+1.71- atom. In the fifth S+1.71- site, S+1.71- is bonded in a 2-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2KRb by Materials Project

Cs2RbK crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbK ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one K atom. The Cs–Rb bond length is 4.79 Å. The Cs–K bond length is 4.78 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. K is bonded in a linear geometry to two equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LaBr6 by Materials Project

Rb3LaBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.35–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.49–4.00 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.99 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.92–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbNa by Materials Project

RbK2Na crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RbK2Na ribbons oriented in the (0, 1, 0) direction. Rb is bonded in a linear geometry to two equivalent K atoms. Both Rb–K bond lengths are 4.70 Å. K is bonded in a linear geometry to one Rb and one Na atom. The K–Na bond length is 3.77 Å. Na is bonded in a linear geometry to two equivalent K atoms.

36 MATERIALS SCIENCE↗