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DOE OSTI2020

Materials Data on Rb2Sb2SO5F6 by Materials Project

Rb2Sb2SO5F6 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to five O2- and six F1- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.49 Å. There are a spread of Rb–F bond distances ranging from 2.82–3.16 Å. Sb4+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, two equivalent O2-, and two equivalent F1- atoms. Both O–O bond lengths are 2.89 Å. Both O–F bond lengths are 3.20 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+, one Sb4+, and one O2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH3CN2O by Materials Project

RbCN2H3O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two RbCN2H3O sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Rb–N bond lengths. There are one shorter (2.95 Å) and one longer (2.97 Å) Rb–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Rb1+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2As2Pd by Materials Project

Rb2PdAs2 crystallizes in the orthorhombic Cmcm 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 As3- atoms. There are two shorter (3.55 Å) and four longer (3.69 Å) Rb–As bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.59 Å) and four longer (3.86 Å) Rb–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Rb1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Be3Zn2F12 by Materials Project

Rb2Be3Zn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.26 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Be2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ga2Ge3O10 by Materials Project

Rb2Ga2Ge3O10 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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three GaO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. 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 Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Rb1+, one Ga3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ga3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Ga3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ga3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(MoO3)10 by Materials Project

Rb3(MoO3)10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.40 Å. In the second 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 2.86–3.05 Å. There are three inequivalent Mo+5.70+ sites. In the first Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the third Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.41 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.70+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.70+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the sixth O2- site, O2- is bonded to one Rb1+ and three Mo+5.70+ atoms to form distorted corner-sharing ORbMo3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.70+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo+5.70+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PtC4(IN2)2 by Materials Project

Rb2PtC4(N2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to six N3- and three equivalent I1- atoms. There are a spread of Rb–N bond distances ranging from 3.17–3.61 Å. There are a spread of Rb–I bond distances ranging from 3.95–4.12 Å. Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent I1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–I bond lengths are 2.73 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. I1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TaF7 by Materials Project

Rb2TaF7 crystallizes in the monoclinic P2/c 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 F1- atoms. There are four shorter (2.88 Å) and two longer (2.90 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, and faces with four equivalent TaF7 pentagonal bipyramids. There are a spread of Rb–F bond distances ranging from 2.98–3.11 Å. Ta5+ is bonded to seven F1- atoms to form distorted TaF7 pentagonal bipyramids that share faces with four equivalent RbF12 cuboctahedra. There are a spread of Ta–F bond distances ranging from 1.97–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th7Se15 by Materials Project

Rb2Th7Se15 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 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.63 Å. There are seven inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.05 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.15 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.18 Å. In the fourth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.89–3.13 Å. In the fifth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.92–3.11 Å. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.13 Å. In the seventh Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.33 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share corners with three SeRb2Th3 square pyramids and corners with two equivalent SeRbTh4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Th4+ atoms. In the seventh Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with three SeRb2Th3 square pyramids, corners with two equivalent SeRbTh3 tetrahedra, corners with two equivalent SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRbTh3 tetrahedra, and a faceface with one SeRb2Th3 square pyramid. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the ninth Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with two SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, and edges with two equivalent SeRbTh4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with three SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, an edgeedge with one SeRbTh4 trigonal bipyramid, an edgeedge with one SeTh4 trigonal pyramid, and a faceface with one SeRbTh4 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Th4+ atoms. In the twelfth Se2- site, Se2- is bonded to one Rb1+ and three Th4+ atoms to form distorted SeRbTh3 tetrahedra that share corners with two equivalent SeRb2Th3 square pyramids, corners with two equivalent SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two SeRbTh4 trigonal bipyramids. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with two equivalent SeRb2Th3 square pyramids, corners with four SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two equivalent SeTh4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Fe2(SO4)3 by Materials Project

Rb2Fe2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.16 Å. S+5.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2CrF6 by Materials Project

Rb2KCrF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share faces with two equivalent RbF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent KF7 pentagonal bipyramids. There are eight shorter (3.11 Å) and four longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.36 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six CrF6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.50 Å) and two longer (2.57 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to seven F1- atoms to form distorted KF7 pentagonal bipyramids that share corners with five equivalent CrF6 octahedra, corners with two equivalent KF7 pentagonal bipyramids, an edgeedge with one CrF6 octahedra, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of K–F bond distances ranging from 2.54–2.89 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent KF6 octahedra and edges with four equivalent KF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.95 Å) and four longer (1.97 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share a cornercorner with one KF6 octahedra, corners with five equivalent KF7 pentagonal bipyramids, and faces with two equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+, one K1+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one K1+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mn2Be3F12 by Materials Project

Rb2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RbCO3F by Materials Project

RbK2CO3F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Rb1+ is bonded to five O2- and two equivalent F1- atoms to form distorted RbO5F2 pentagonal bipyramids that share corners with two equivalent RbO5F2 pentagonal bipyramids, corners with four KO5F2 pentagonal bipyramids, edges with two equivalent RbO5F2 pentagonal bipyramids, edges with four KO5F2 pentagonal bipyramids, and faces with four KO5F2 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.92–3.04 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Rb–F bond lengths. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- and two equivalent F1- atoms to form distorted KO5F2 pentagonal bipyramids that share corners with two equivalent KO5F2 pentagonal bipyramids, corners with four equivalent RbO5F2 pentagonal bipyramids, edges with two equivalent KO5F2 pentagonal bipyramids, edges with four equivalent RbO5F2 pentagonal bipyramids, and faces with four equivalent KO5F2 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.88–3.03 Å. Both K–F bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded to five O2- and two equivalent F1- atoms to form distorted KO5F2 pentagonal bipyramids that share corners with two equivalent RbO5F2 pentagonal bipyramids, corners with four KO5F2 pentagonal bipyramids, edges with two equivalent RbO5F2 pentagonal bipyramids, edges with four KO5F2 pentagonal bipyramids, faces with two equivalent RbO5F2 pentagonal bipyramids, and faces with two equivalent KO5F2 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to five O2- and two equivalent F1- atoms to form distorted KO5F2 pentagonal bipyramids that share corners with six KO5F2 pentagonal bipyramids, edges with six KO5F2 pentagonal bipyramids, and faces with four equivalent RbO5F2 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.03 Å. Both K–F bond lengths are 2.67 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, three K1+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, three K1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, four K1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, three K1+, and one C4+ atom. F1- is bonded to two equivalent Rb1+ and four K1+ atoms to form corner-sharing FK4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Au3Br8 by Materials Project

Rb3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first 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 3.53–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are four shorter (3.48 Å) and two longer (3.89 Å) Rb–Br bond lengths. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.49–3.44 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a distorted linear geometry to four Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.44–3.39 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four Rb1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing BrRb4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two Rb1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Rb1+ and one Au+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Be3Ni2F12 by Materials Project

Rb2Be3Ni2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.22 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four NiF6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Ni–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Ni2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbOsNO3 by Materials Project

RbOsO3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. There are one shorter (3.12 Å) and one longer (3.24 Å) Rb–N bond lengths. There are a spread of Rb–O bond distances ranging from 3.04–3.30 Å. Os8+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Os–N bond length is 1.70 Å. There is two shorter (1.76 Å) and one longer (1.77 Å) Os–O bond length. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Os8+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Os8+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mg2(MoO4)3 by Materials Project

Rb2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.61 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.13–3.57 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Mg–O bond lengths are 2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Rb1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mg2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2B6ClO10 by Materials Project

RbNa2B6O10Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.40 Å. There are one shorter (3.23 Å) and one longer (3.28 Å) Rb–Cl bond lengths. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. There are one shorter (2.98 Å) and one longer (3.47 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and one Cl1- atom to form distorted NaClO4 square pyramids that share corners with four BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.66 Å. The Na–Cl bond length is 2.79 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaClO4 square pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaClO4 square pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 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 one Rb1+, one Na1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Na1+ atoms.

36 MATERIALS SCIENCE↗