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DOE OSTI2020

Materials Data on Rb2CO3 by Materials Project

Rb2CO3 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 to six O2- atoms to form face-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.82–3.02 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 3.01–3.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.91 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (3.50 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to six equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(CO)2 by Materials Project

Rb(CO)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Rb(CO)2 sheets oriented in the (1, 0, 0) direction. Rb is bonded in a 6-coordinate geometry to six equivalent O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.06 Å. C is bonded in a distorted single-bond geometry to one O atom. The C–O bond length is 1.27 Å. O is bonded in a distorted single-bond geometry to three equivalent Rb and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.03 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to five equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the trigonal R3 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 equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (3.53 Å) Rb–O bond lengths. 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 2.66–3.59 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.13 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.62–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.06 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Rb4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.72 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.42–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one CO4 tetrahedra, and a faceface with one CO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.67–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.12 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share an edgeedge with one RbO5 trigonal bipyramid and a faceface with one RbO5 trigonal bipyramid. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.54 Å) and two longer (2.82 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.76 Å) and three longer (3.46 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.40 Å) and three longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Rb4CO4 ribbon oriented in the (1, 0, 0) direction. there are four 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 2.71–2.76 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–2.76 Å. In the third 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 2.71–2.76 Å. In the fourth 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 2.71–2.76 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCO2 by Materials Project

RbCO2 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 2.85–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CO3 by Materials Project

Rb2CO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 hexagonal pyramids that share corners with six equivalent RbO7 hexagonal pyramids, a cornercorner with one RbO6 octahedra, edges with two equivalent RbO7 hexagonal pyramids, edges with five equivalent RbO6 octahedra, and a faceface with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–O bond distances ranging from 3.02–3.06 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share a cornercorner with one RbO7 hexagonal pyramid, edges with five equivalent RbO7 hexagonal pyramids, a faceface with one RbO7 hexagonal pyramid, and faces with two equivalent RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.84–2.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCO2 by Materials Project

RbCO2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.08 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.97 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 3.15–3.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.42 Å) and two longer (1.47 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO6 by Materials Project

Rb4CO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.28 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.11 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.42 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.08 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one C atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fourth O site, O is bonded in a distorted trigonal bipyramidal geometry to four Rb and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom.

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