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DOE OSTI2020

Materials Data on Rb3FeF3 by Materials Project

Rb3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.35 Å. In the second Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.80 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.38 Å. In the fourth Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.76 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.24 Å. In the sixth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.14 Å. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.13–2.16 Å. There are six inequivalent F sites. In the first F site, F is bonded to five Rb and one Fe atom to form distorted corner-sharing FRb5Fe octahedra. The corner-sharing octahedral tilt angles are 8°. In the second F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one Fe atom. In the sixth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn21Hg2 by Materials Project

Rb4Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.93–4.17 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.23 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.19–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.24 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with six SnRbSn4 trigonal bipyramids. There are two shorter (2.89 Å) and two longer (2.90 Å) Hg–Sn bond lengths. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with eight SnRbSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.87 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one Rb and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with two SnRbSn4 trigonal bipyramids, and edges with three SnRbSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.88–2.96 Å. In the third Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 trigonal bipyramids. There are one shorter (2.87 Å) and two longer (2.89 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sn–Sn bond lengths. In the seventh 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 2.98 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the ninth 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 2.96 Å. In the tenth 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 2.97 Å. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. The Sn–Sn bond length is 2.95 Å. In the twelfth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbF3 by Materials Project

RbF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.32 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.28 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.31 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.73 Å. In the second F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.74 Å. In the fourth F site, F is bonded to four Rb and one F atom to form distorted corner-sharing FRb4F trigonal bipyramids. The F–F bond length is 1.73 Å. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.74 Å. In the sixth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the seventh F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.73 Å. In the ninth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the tenth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the eleventh F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms. In the twelfth F site, F is bonded in a 5-coordinate geometry to three Rb and two F atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbF3 by Materials Project

RbF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.32 Å. In the fourth Rb site, Rb is bonded in a 9-coordinate geometry to ten F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.31 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.76 Å. In the second F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.76 Å. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.75 Å. In the fourth F site, F is bonded in a 5-coordinate geometry to four Rb and one F atom. The F–F bond length is 1.75 Å. In the fifth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the sixth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the seventh F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the eighth F site, F is bonded in a 2-coordinate geometry to three Rb and one F atom. The F–F bond length is 1.72 Å. In the ninth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the tenth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the eleventh F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids. In the twelfth F site, F is bonded to three Rb and two F atoms to form distorted corner-sharing FRb3F2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Nd2N11O34 by Materials Project

Rb5Nd2N11O34 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.13 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.31 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.21 Å. Nd is bonded to twelve O atoms to form corner-sharing NdO12 cuboctahedra. There are a spread of Nd–O bond distances ranging from 2.57–2.76 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb, one Nd, and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the third O site, O is bonded in a trigonal planar geometry to three Rb atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Nd and one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Nd, and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi(ClO4)5 by Materials Project

Rb2Bi(O4Cl)5 crystallizes in the triclinic P-1 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 twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.56 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 2.89–3.44 Å. Bi is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.51 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eighth O site, O is bonded in a water-like geometry to one Bi and one Cl atom. The O–Cl bond length is 1.52 Å. In the ninth O site, O is bonded in a single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.47 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Cl atom. The O–Cl bond length is 1.44 Å. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.56 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Bi and one Cl atom. The O–Cl bond length is 1.47 Å. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Bi, and one Cl atom. The O–Cl bond length is 1.54 Å. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Cl atom. The O–Cl bond length is 1.44 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the third Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti3(P2O9)2 by Materials Project

Rb2Ti3(P2O9)2 crystallizes in the monoclinic P2_1 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 twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.58 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is one shorter (1.54 Å) and three 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is one shorter (1.54 Å) and three 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 corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one Ti, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tl9 by Materials Project

Rb5Tl9 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.82–4.40 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine Tl atoms. There are six shorter (4.16 Å) and three longer (4.32 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Rb and nine Tl atoms. The Rb–Rb bond length is 4.48 Å. There are a spread of Rb–Tl bond distances ranging from 3.95–4.11 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Rb and twelve Tl atoms. There are six shorter (4.32 Å) and six longer (4.43 Å) Rb–Tl bond lengths. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to five Rb and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.50 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.44 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 10-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.18 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.31 Å. In the sixth Tl site, Tl is bonded to three Rb and nine Tl atoms to form a mixture of corner and face-sharing TlRb3Tl9 cuboctahedra. There are one shorter (3.16 Å) and two longer (3.38 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Hg20 by Materials Project

Rb3Hg20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Hg atoms. All Rb–Hg bond lengths are 4.09 Å. There are nineteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.11 Å. In the fourth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.07–3.36 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Hg bond lengths are 3.20 Å. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.36 Å. In the seventh Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the eighth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the ninth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å. In the tenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eleventh Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. Both Hg–Hg bond lengths are 3.20 Å. In the twelfth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.11 Å. In the thirteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fourteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the fifteenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Hg atoms. In the sixteenth Hg site, Hg is bonded in a 4-coordinate geometry to five Hg atoms. The Hg–Hg bond length is 3.07 Å. In the seventeenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six Hg atoms. All Hg–Rb bond lengths are 4.09 Å. All Hg–Hg bond lengths are 3.20 Å. In the eighteenth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Rb and six equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a cuboctahedral geometry to twelve Hg atoms. All Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnCl3 by Materials Project

Rb2ZnCl3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to one Zn and five Cl atoms. The Rb–Zn bond length is 3.67 Å. There are a spread of Rb–Cl bond distances ranging from 3.24–3.64 Å. In the second Rb site, Rb is bonded in a 3-coordinate geometry to three Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.16–3.40 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to one Zn and four Cl atoms. The Rb–Zn bond length is 3.62 Å. There are a spread of Rb–Cl bond distances ranging from 3.15–3.56 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.11–3.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to two Rb atoms. In the second Zn site, Zn is bonded in a tetrahedral geometry to four Cl atoms. There are one shorter (2.29 Å) and three longer (2.31 Å) Zn–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom. In the second Cl site, Cl is bonded in a 1-coordinate geometry to one Rb and one Zn atom. In the third Cl site, Cl is bonded to four Rb atoms to form distorted corner-sharing ClRb4 tetrahedra. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two Rb and one Zn atom. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Rb atoms. In the sixth Cl site, Cl is bonded in a distorted single-bond geometry to three Rb and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Hg3Ge43 by Materials Project

Rb8Hg3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.51–3.63 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.77–3.94 Å. In the third Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Hg and ten Ge atoms. Both Rb–Hg bond lengths are 3.93 Å. There are a spread of Rb–Ge bond distances ranging from 3.76–3.94 Å. Hg is bonded to four Rb and four Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.64 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.63 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.54–2.61 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb and four Ge atoms. There are two shorter (2.55 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fifth Ge site, Ge is bonded in a distorted body-centered cubic geometry to four Rb and four Ge atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.53 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.57 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeO4 by Materials Project

RbSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first 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 2.86–3.33 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 2.90–3.54 Å. In the third 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 2.88–3.53 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.72 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.72 Å) Se–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to two Rb and one Se atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Rb and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Hg3Ge20 by Materials Project

Rb4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to four Hg and eight Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All Rb–Hg bond lengths are 3.95 Å. All Rb–Ge bond lengths are 3.79 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.54 Å) and twelve longer (3.60 Å) Rb–Ge bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded to four Rb and four Ge atoms to form a mixture of distorted edge and corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the second Hg site, Hg is bonded to four equivalent Rb and four equivalent Ge atoms to form distorted corner-sharing HgRb4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.69 Å. In the third Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Ge atoms. All Hg–Ge bond lengths are 2.69 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Rb and four Ge atoms. There are one shorter (2.56 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb9O2 by Materials Project

Rb9O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Rb9O2 clusters. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two O atoms. Both Rb–O bond lengths are 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.72 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.74 Å. In the fifth Rb site, Rb is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra. In the second O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6O by Materials Project

Rb6O crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–Rb bond length is 4.98 Å. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.85 Å. In the third Rb site, Rb is bonded in a hexagonal planar geometry to six equivalent Rb atoms. All Rb–Rb bond lengths are 4.91 Å. In the fourth Rb site, Rb is bonded in a distorted q6 geometry to nine Rb atoms. All Rb–Rb bond lengths are 4.99 Å. O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg by Materials Project

MgRb crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two MgRb sheets oriented in the (0, 1, 0) direction. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to two equivalent Rb and four equivalent Mg atoms. Both Rb–Rb bond lengths are 4.78 Å. All Rb–Mg bond lengths are 3.81 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to two equivalent Rb and four Mg atoms. Both Rb–Rb bond lengths are 4.20 Å. There are two shorter (4.03 Å) and two longer (4.07 Å) Rb–Mg bond lengths. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Rb atoms. There are two shorter (4.20 Å) and two longer (4.93 Å) Rb–Rb bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. There are two shorter (3.14 Å) and four longer (3.25 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Rb and four Mg atoms. Both Mg–Mg bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb15Hg16 by Materials Project

Rb15Hg16 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.87–4.25 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.76–3.99 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to six Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.68–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of Rb–Hg bond distances ranging from 3.74–3.96 Å. In the fifth Rb site, Rb is bonded in a 8-coordinate geometry to eight Hg atoms. There are four shorter (3.97 Å) and four longer (3.98 Å) Rb–Hg bond lengths. There are four inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to five Rb and three equivalent Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.13 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six Rb and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.18 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 9-coordinate geometry to six Rb and three equivalent Hg atoms. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to eight Rb and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ta2Si2O11 by Materials Project

Rb2Ta2Si2O11 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.50 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.18 Å. In the third 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 2.99–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms.

36 MATERIALS SCIENCE↗