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DOE OSTI2020

Materials Data on RbNaB4H4O13 by Materials Project

(RbNaB4(HO3)4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one RbNaB4(HO3)4 framework. In the RbNaB4(HO3)4 framework, Rb is bonded in a 10-coordinate geometry to one H and nine O atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. Na is bonded in a 4-coordinate geometry to one H and four O atoms. The Na–H bond length is 2.51 Å. There are a spread of Na–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two B and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Rb and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two B and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Rb, one Na, one B, and one H atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the eighth O site, O is bonded in a water-like geometry to one Rb, one B, and one H atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Na, one B, and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Na atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom.

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Materials Data on RbMg6V by Materials Project

RbMg6V crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two equivalent Rb and twelve Mg atoms. Both Rb–Rb bond lengths are 3.29 Å. There are a spread of Rb–Mg bond distances ranging from 3.74–4.03 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.38 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–V bond lengths are 2.84 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–V bond lengths are 2.84 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent V atoms. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–V bond lengths are 2.81 Å. In the sixth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of corner and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.32 Å. V is bonded in a body-centered cubic geometry to eight Mg atoms.

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Materials Data on KRb3 by Materials Project

Rb3K is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent K atoms. All Rb–Rb bond lengths are 4.83 Å. All Rb–K bond lengths are 4.83 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. K is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbCeSe2O13 by Materials Project

RbCeSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.33 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb and one Ce atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ce, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ce, and one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb and one Se atom.

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Materials Data on Rb2Y2(PO4)3 by Materials Project

Rb2Y2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.49 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.50 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Y–O bond lengths are 2.27 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. All P–O bond lengths are 1.55 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three Rb, one Y, and one P atom. In the second O site, O is bonded in a distorted linear geometry to two Rb, one Y, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Y, and one P atom.

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Materials Data on Rb3Zr by Materials Project

Rb3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Zr4 tetrahedra. All Rb–Rb bond lengths are 4.26 Å. All Rb–Zr bond lengths are 4.26 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Zr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb2In(IO3)6 by Materials Project

Rb2In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.22 Å. In is bonded in an octahedral geometry to six O atoms. There are a spread of In–O bond distances ranging from 2.16–2.18 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.82 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one I atom. The O–I bond length is 1.85 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

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Materials Data on Rb3W by Materials Project

Rb3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent W atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4W4 tetrahedra. All Rb–Rb bond lengths are 4.15 Å. All Rb–W bond lengths are 4.15 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. W is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Re by Materials Project

Rb3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Re atoms to form a mixture of distorted edge, corner, and face-sharing RbRb4Re4 tetrahedra. All Rb–Rb bond lengths are 4.02 Å. All Rb–Re bond lengths are 4.02 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Re is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on RbAsOF5 by Materials Project

RbAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.22 Å) and one longer (3.25 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.78–3.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is four shorter (1.79 Å) and one longer (1.80 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Rb atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom.

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Materials Data on Rb3Yb by Materials Project

Rb3Yb is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Yb atoms. All Rb–Rb bond lengths are 4.63 Å. All Rb–Yb bond lengths are 4.63 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Yb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Er by Materials Project

Rb3Er is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Er atoms. All Rb–Rb bond lengths are 4.42 Å. All Rb–Er bond lengths are 4.42 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Er is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3In by Materials Project

Rb3In is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4In4 tetrahedra. All Rb–Rb bond lengths are 4.20 Å. All Rb–In bond lengths are 4.20 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. In is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb3Mn by Materials Project

Rb3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Mn atoms to form a mixture of distorted face, edge, and corner-sharing RbRb4Mn4 tetrahedra. All Rb–Rb bond lengths are 4.24 Å. All Rb–Mn bond lengths are 4.24 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

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Materials Data on Rb2Mo3(As2O11)2 by Materials Project

Rb2Mo3(As2O11)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.37 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.27 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.73–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Mo, and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Mo, and one As atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Mo, and one As atom.

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Materials Data on Rb2NaMnO4 by Materials Project

Rb2NaMnO4 crystallizes in the monoclinic P2_1/m 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 O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the second Rb site, Rb is bonded to seven O atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one MnO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent RbO7 pentagonal bipyramids, edges with three equivalent MnO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.88–3.11 Å. Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent RbO7 pentagonal bipyramids, corners with three equivalent MnO4 tetrahedra, an edgeedge with one RbO7 pentagonal bipyramid, an edgeedge with one MnO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent RbO7 pentagonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.71 Å) and three longer (1.73 Å) Mn–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Rb, two equivalent Na, and one Mn atom. In the second O site, O is bonded in a distorted single-bond geometry to five Rb and one Mn atom. In the third O site, O is bonded in a 6-coordinate geometry to four Rb, one Na, and one Mn atom.

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Materials Data on RbSO3 by Materials Project

RbSO3 crystallizes in the trigonal P321 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 O atoms. There are four shorter (2.97 Å) and two longer (3.08 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to eight O atoms to form corner-sharing RbO8 hexagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.97–3.17 Å. There are three inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom.

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Materials Data on Rb8Tl11 by Materials Project

Rb8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.19 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.98–4.33 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent Rb and six Tl atoms. There are three shorter (3.25 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.30 Å. In the third Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms.

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