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Materials Data on Rb3NbO8 by Materials Project

Rb3NbO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent NbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent NbO8 hexagonal bipyramids. There are four shorter (2.97 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.42 Å. Nb is bonded to eight O atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3NbO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.04 Å) and four longer (2.09 Å) Nb–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Rb, one Nb, and one O atom to form distorted ORb3NbO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one NbO8 hexagonal bipyramid, corners with ten equivalent ORb3NbO trigonal bipyramids, and an edgeedge with one ORb3NbO trigonal bipyramid. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb, one Nb, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6B by Materials Project

RbMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. Both Rb–Rb bond lengths are 3.42 Å. There are a spread of Rb–Mg bond distances ranging from 3.41–4.29 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Rb, three Mg, and two equivalent B atoms. There are two shorter (3.21 Å) and one longer (3.56 Å) Mg–Mg bond lengths. Both Mg–B bond lengths are 2.36 Å. In the second Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of distorted edge, corner, and face-sharing MgRb2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.42 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Rb, three Mg, and one B atom. The Mg–Mg bond length is 3.41 Å. The Mg–B bond length is 2.42 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form a mixture of edge, corner, and face-sharing MgRb2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.42 Å. B is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSc(PO4)2 by Materials Project

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb8Cu6As8S19 by Materials Project

Rb8Cu6As8S19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.77 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one Cu1+ and eight S2- atoms. The Rb–Cu bond length is 3.28 Å. There are a spread of Rb–S bond distances ranging from 3.25–3.85 Å. In the fourth 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 3.27–3.70 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.97 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 3.32–3.63 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.88 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.08 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.35 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the fifth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.34 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Cu–S bond lengths. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.34 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.33 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.36 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.34 Å. In the sixth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. In the seventh As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the eighth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.33 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, two Cu1+, and one As3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Cu1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two Cu1+, and one As3+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and two As3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two As3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two Cu1+, and one As3+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+ and two As3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, one Cu1+, and one As3+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Cu1+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn20Hg3 by Materials Project

Rb4Hg3Sn20 crystallizes in the cubic Pm-3n 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 twenty Sn atoms. There are eight shorter (3.95 Å) and twelve longer (4.14 Å) Rb–Sn bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Sn atoms. All Rb–Sn bond lengths are 4.19 Å. Hg is bonded in a tetrahedral geometry to four equivalent Sn atoms. All Hg–Sn bond lengths are 2.90 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Rb and four Sn atoms. There are three shorter (2.90 Å) and one longer (2.91 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
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Materials Data on RbUAsO9 by Materials Project

RbUAsO9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.40 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.28 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.28 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 four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. All As–O bond lengths are 1.72 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one As atom. In the sixth O site, O is bonded in an L-shaped geometry to two equivalent Rb atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one U and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Be2Zn(O3F4)2 by Materials Project

Rb2Be2Zn(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.80–3.26 Å. Be is bonded in a tetrahedral geometry to four F atoms. There are a spread of Be–F bond distances ranging from 1.52–1.62 Å. Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Zn atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one Be atom. In the second F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom. In the third F site, F is bonded in a distorted single-bond geometry to three equivalent Rb and one Be atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Rb and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(SeO4)2 by Materials Project

Rb3(SeO4)2 crystallizes in the trigonal R-3m 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 six equivalent O atoms. All Rb–O bond lengths are 3.00 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.15 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LiPb4 by Materials Project

Rb3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both Rb–Pb bond lengths are 3.87 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.71–4.23 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.10 Å) and four longer (3.16 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to four equivalent Rb and two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to four Rb and one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNdSe2O11 by Materials Project

RbNdSe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. Nd is bonded to six O atoms to form distorted NdO6 pentagonal pyramids that share corners with five SeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent NdO6 pentagonal pyramids. There is two shorter (1.65 Å) and two longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NdO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Nd, and one Se atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Nd, and one Se atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Nd, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb and one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Rb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3CrO8 by Materials Project

Rb3CrO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.33 Å. In the second Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent CrO8 hexagonal bipyramids, corners with four equivalent ORb3CrO trigonal bipyramids, and edges with two equivalent CrO8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.03 Å) Rb–O bond lengths. Cr is bonded to eight O atoms to form distorted CrO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3CrO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There is four shorter (1.91 Å) and four longer (2.01 Å) Cr–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Cr, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded to three Rb, one Cr, and one O atom to form distorted ORb3CrO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one CrO8 hexagonal bipyramid, corners with ten equivalent ORb3CrO trigonal bipyramids, and an edgeedge with one ORb3CrO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZn2P3O14 by Materials Project

RbZn2P3O14 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.51 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.91 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB2Se3O10 by Materials Project

RbB2Se3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.38 Å. There are two inequivalent B sites. In the first 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 1.42–1.53 Å. In the second 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 1.44–1.53 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.79 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.78 Å) Se–O bond length. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one Se atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Rb, one B, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NbF12 by Materials Project

Rb3NbF8(F2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four fluorine-19 molecules and one Rb3NbF8 framework. In the Rb3NbF8 framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.90 Å) and four longer (3.03 Å) Rb–F bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) Rb–F bond lengths. Nb is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.05 Å) and four longer (2.08 Å) Nb–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to two Rb and one Nb atom. In the second F site, F is bonded in a 1-coordinate geometry to two Rb and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbIn(PO4)2 by Materials Project

RbIn(PO4)2 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 2.96–3.27 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSn by Materials Project

RbSn 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 Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.94–4.00 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.89–4.04 Å. Sn is bonded in a 10-coordinate geometry to seven Rb and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPb by Materials Project

RbPb 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 Pb atoms. There are a spread of Rb–Pb bond distances ranging from 4.02–4.08 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.92–4.06 Å. Pb is bonded in a 10-coordinate geometry to seven Rb and three equivalent Pb atoms. There are one shorter (3.15 Å) and two longer (3.17 Å) Pb–Pb bond lengths.

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 3.25–3.86 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 3.33–3.97 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 3.37–3.75 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.89 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 3.30–3.87 Å. In the sixth Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with two equivalent CuCl4 trigonal pyramids. There are a spread of Rb–Cl bond distances ranging from 3.43–3.69 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.80 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 3.31–3.74 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.30 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form distorted CuCl4 trigonal pyramids that share corners with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.79 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.28–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.22–2.36 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.25–2.31 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.21–2.31 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.26–3.08 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.23–2.50 Å. In the ninth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.12–3.17 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.13–3.05 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Cu1+ atom. In the eighth Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the eleventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu1+ atom to form distorted edge-sharing ClRb4Cu trigonal bipyramids. In the twelfth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Cu1+ atom. 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 2-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Rb1+ and three Cu1+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗