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DOE OSTI2020

Materials Data on Rb2O by Materials Project

Rb2O is Hydrophilite structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.92 Å. In the second Rb1+ site, Rb1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–2.93 Å. O2- is bonded to six Rb1+ atoms to form a mixture of edge and corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SmF6 by Materials Project

Rb3SmF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.82 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.57 Å. Sm3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.25 Å) and two longer (2.27 Å) Sm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Sm3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Sm3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TmCl5 by Materials Project

Rb2TmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.38–3.73 Å. Tm3+ is bonded to six Cl1- atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–Cl bond distances ranging from 2.53–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbSiF7 by Materials Project

Cs2RbSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are a spread of Cs–F bond distances ranging from 3.07–3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.19 Å. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.17 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (3.00 Å) and two longer (3.07 Å) F–Cs bond lengths. Both F–Rb bond lengths are 3.03 Å. In the second F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Rb1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Rb1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the seventh F1- site, F1- is bonded to four Cs1+ and two equivalent Rb1+ atoms to form corner-sharing FCs4Rb2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. Both F–Cs bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge(PS3)4 by Materials Project

Rb4Ge(PS3)4 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 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.51–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.31–3.99 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.17 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (1.98 Å) and one longer (2.20 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four Rb1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Ge2+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2S by Materials Project

Rb2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with twelve equivalent RbS6 octahedra, corners with twelve equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS6 octahedra, faces with two equivalent RbS6 octahedra, and faces with six equivalent RbS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Rb–S bond lengths are 3.75 Å. In the second Rb1+ site, Rb1+ is bonded to five equivalent S2- atoms to form distorted RbS5 trigonal bipyramids that share corners with twelve equivalent RbS6 octahedra, corners with eight equivalent RbS5 trigonal bipyramids, edges with six equivalent RbS5 trigonal bipyramids, and faces with six equivalent RbS6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are three shorter (3.21 Å) and two longer (3.88 Å) Rb–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Rb2Hg15(GeS4)10 by Materials Project

Rb2K8Hg15(GeS4)10 crystallizes in the triclinic P1 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 eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.30–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.92 Å. There are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.53 Å. In the eighth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.53 Å. There are fifteen inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the third Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the fifth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.92 Å) Hg–S bond lengths. In the sixth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the seventh Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the eighth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.49–2.87 Å. In the ninth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the tenth Hg2+ site, Hg2+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.49 Å) and two longer (2.87 Å) Hg–S bond lengths. In the eleventh Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the twelfth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the thirteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.31 Å. In the fourteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. In the fifteenth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.30 Å) Hg–S bond lengths. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.28 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the fifth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.29 Å. In the eighth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.29 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Hg2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+, two Hg2+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, two Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.26 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Hg2+, and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, two Hg2+, and one Ge4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Hg2+, and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Hg2+, and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, one K1+, one Hg2+, and one Ge4+ atom. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Hg2+, and one Ge4+ atom. The S–Ge bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb4S7O by Materials Project

RbSb4S7O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two RbSb4S7O sheets oriented in the (0, 1, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to five S+1.86- and one O2- atom. There are a spread of Rb–S bond distances ranging from 3.51–3.63 Å. The Rb–O bond length is 3.31 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded in a 4-coordinate geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.14 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a distorted see-saw-like geometry to four S+1.86- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.15 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three S+1.86- atoms. There are two shorter (2.44 Å) and one longer (2.75 Å) Sb–S bond lengths. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted T-shaped geometry to three S+1.86- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are seven inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the second S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.17 Å. In the third S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fourth S+1.86- site, S+1.86- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb+3.50+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one Sb+3.50+ and one O2- atom. The S–O bond length is 1.52 Å. In the sixth S+1.86- site, S+1.86- is bonded in a 4-coordinate geometry to one Rb1+, two Sb+3.50+, and one O2- atom. The S–O bond length is 3.20 Å. In the seventh S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to three Sb+3.50+ atoms. O2- is bonded in a distorted single-bond geometry to one Rb1+ and three S+1.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MgH4 by Materials Project

Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent H1- atoms. All Rb–H bond lengths are 2.88 Å. In the second Rb1+ site, Rb1+ is bonded to six H1- atoms to form distorted RbH6 pentagonal pyramids that share corners with four equivalent MgH4 tetrahedra, edges with two equivalent RbH6 pentagonal pyramids, and an edgeedge with one MgH4 tetrahedra. There are a spread of Rb–H bond distances ranging from 2.77–3.07 Å. Mg2+ is bonded to four H1- atoms to form MgH4 tetrahedra that share corners with four equivalent RbH6 pentagonal pyramids and an edgeedge with one RbH6 pentagonal pyramid. There is two shorter (1.84 Å) and two longer (1.88 Å) Mg–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSrCl3 by Materials Project

RbSrCl3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.46 Å) and four longer (3.91 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.46 Å) and four longer (3.91 Å) Rb–Cl bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.88 Å) and four longer (2.89 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Cl1- atoms to form corner-sharing SrCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There are two shorter (2.88 Å) and four longer (2.89 Å) Sr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Sr2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two Sr2+ atoms to form a mixture of distorted edge and corner-sharing ClRb2Sr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3UF6 by Materials Project

Rb3UF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.83 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.65 Å. U3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.24 Å) and two longer (2.26 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one U3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one U3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGaSnSe4 by Materials Project

RbGaSnSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.08 Å. In the second Rb1+ site, Rb1+ is bonded to seven Se2- atoms to form distorted RbSe7 pentagonal bipyramids that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with four GaSe4 tetrahedra, corners with four SnSe4 tetrahedra, edges with two equivalent RbSe7 pentagonal bipyramids, an edgeedge with one GaSe4 tetrahedra, and edges with two SnSe4 tetrahedra. There are a spread of Rb–Se bond distances ranging from 3.62–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent RbSe7 pentagonal bipyramids, corners with two equivalent GaSe4 tetrahedra, and corners with two SnSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.50 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one RbSe7 pentagonal bipyramid, corners with two equivalent GaSe4 tetrahedra, corners with two SnSe4 tetrahedra, and an edgeedge with one RbSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent RbSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, an edgeedge with one RbSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.62 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Sn4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, one Ga3+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sn4+ atoms. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ga3+, and one Sn4+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ga3+, and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to one Rb1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNa2Fe3P4ClO14 by Materials Project

RbNa2Fe3P4O14Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to twelve O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.16–3.61 Å. Both Rb–Cl bond lengths are 3.48 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.72 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share a cornercorner with one FeClO5 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 2.10–2.20 Å. The Fe–Cl bond length is 2.87 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.98 Å) and two longer (2.34 Å) Fe–O bond lengths. There are one shorter (2.52 Å) and one longer (2.74 Å) Fe–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe2+ and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2V3P4O17 by Materials Project

Rb2V3P4O17 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.12–3.54 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.61 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.53 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.69–2.03 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one V4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ScSi4O10F by Materials Project

Rb2ScSi4O10F crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.98–3.34 Å. The Rb–F bond length is 3.08 Å. Sc3+ is bonded to four equivalent O2- and two F1- atoms to form ScO4F2 octahedra that share corners with two equivalent ScO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.10 Å. There are one shorter (2.05 Å) and one longer (2.17 Å) Sc–F bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO4F2 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbP2(HO2)3 by Materials Project

RbP2(HO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one H+0.33+ and nine O2- atoms. The Rb–H bond length is 3.10 Å. There are a spread of Rb–O bond distances ranging from 3.05–3.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. In the third H+0.33+ site, H+0.33+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3GeF7 by Materials Project

Rb3GeF7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.14 Å. In the second Rb1+ site, Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with four equivalent GeF6 octahedra and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. There are two shorter (2.99 Å) and four longer (3.12 Å) Rb–F bond lengths. Ge4+ is bonded to six F1- atoms to form GeF6 octahedra that share corners with four equivalent RbF6 octahedra. The corner-sharing octahedral tilt angles are 70°. All Ge–F bond lengths are 1.83 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Ge4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom. In the third F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U3P4H4O19 by Materials Project

Rb2U3P4H2O19H2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four hydrogen molecules and one Rb2U3P4H2O19 framework. In the Rb2U3P4H2O19 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.39 Å. There are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with six PHO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. In the second U4+ site, U4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. In the third U4+ site, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three PHO3 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one U4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two U4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗