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DOE OSTI2020

Materials Data on Rb7Th2(P2Se7)3 by Materials Project

Rb7Th2(P2Se7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.37–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–4.16 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.06 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.39–3.96 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.44–3.98 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 3.00–3.50 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 2.98–3.32 Å. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.27 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. In the fifth P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the sixth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–Se bond lengths. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, one Th4+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted trigonal bipyramidal geometry to four Rb1+ and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Th4+, and one P+4.50+ atom. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P+4.50+ atom. In the sixteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom. In the nineteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+, two Th4+, and one P+4.50+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Th4+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tc3S7 by Materials Project

Rb5Tc3S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form RbS6 octahedra that share corners with six TcS5 square pyramids. There are a spread of Rb–S bond distances ranging from 3.10–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.12–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.78 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Rb–S bond distances ranging from 3.18–3.45 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.76 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.20–3.77 Å. There are four inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the second Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tc–S bond distances ranging from 2.42–2.44 Å. In the third Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Tc–S bond distances ranging from 2.42–2.46 Å. In the fourth Tc3+ site, Tc3+ is bonded to five S2- atoms to form TcS5 square pyramids that share a cornercorner with one RbS6 octahedra and edges with four TcS5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Tc–S bond distances ranging from 2.40–2.48 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to five Rb1+ and one Tc3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tc3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Tc3+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Tc3+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Tc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2H8O5 by Materials Project

Rb2H8O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four H1+ and five O2- atoms. There are a spread of Rb–H bond distances ranging from 2.83–2.93 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.23 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.87 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.34 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.50 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Na by Materials Project

(Rb)3Na is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one sodium molecule and one Rb framework. In the Rb framework, Rb is bonded in a 8-coordinate geometry to eight equivalent Rb atoms. All Rb–Rb bond lengths are 4.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Li by Materials Project

(Rb)3Li is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lithium molecule and one Rb framework. In the Rb framework, Rb is bonded in a 8-coordinate geometry to eight equivalent Rb atoms. All Rb–Rb bond lengths are 4.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZrN3O11 by Materials Project

RbZrN3O11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.43 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.35 Å. There are two inequivalent N sites. In the first 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 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one N atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Zr, and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeOF5 by Materials Project

Rb2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent O and ten F atoms. There are one shorter (3.13 Å) and one longer (3.41 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.34 Å. Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Fe–F bond distances ranging from 1.91–2.01 Å. O is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third F site, F is bonded in a linear geometry to four equivalent Rb and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYMg6 by Materials Project

RbMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Y atoms to form distorted RbY2Mg10 cuboctahedra that share corners with four equivalent MgRb2Mg10 cuboctahedra, corners with six equivalent RbY2Mg10 cuboctahedra, edges with two equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent YRb2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.53 Å. Both Rb–Y bond lengths are 3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.43 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YRb2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent RbY2Mg10 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.44 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.53 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.44 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent RbY2Mg10 cuboctahedra, corners with six equivalent MgRb2Mg10 cuboctahedra, edges with two equivalent RbY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YRb2Mg10 cuboctahedra. Y is bonded to two equivalent Rb and ten Mg atoms to form YRb2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YRb2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent RbY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sn2H3N by Materials Project

Rb2NH3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 7440-31-5 molecules and eight Rb2NH3 clusters. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and two H1- atoms. The Rb–N bond length is 3.18 Å. There are one shorter (3.13 Å) and one longer (3.15 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- atom. The Rb–N bond length is 3.05 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H1- site, H1- is bonded in a single-bond geometry to one N3- atom. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.37 Å. The Rb–H bond length is 3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.08 Å. The Rb–H bond length is 3.11 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and 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 Rb1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Sb atoms to form a mixture of face and corner-sharing RbMg10Sb2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.49–3.58 Å. Both Rb–Sb bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, three Mg, and two equivalent Sb atoms. There are two shorter (3.35 Å) and one longer (3.36 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are four shorter (3.20 Å) and two longer (3.37 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Rb, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.53 Å. Sb is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUSeO8 by Materials Project

RbUSeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.37 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one U, and one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na2Sb2O3F10 by Materials Project

Rb2Na2Sb2O3F10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent SbF5 square pyramids. There are a spread of Rb–F bond distances ranging from 2.89–3.18 Å. Na is bonded to one O and five F atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra, corners with five equivalent SbF5 square pyramids, and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. The Na–O bond length is 2.81 Å. There are a spread of Na–F bond distances ranging from 2.26–2.76 Å. Sb is bonded to five F atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are one shorter (2.03 Å) and four longer (2.10 Å) Sb–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to two equivalent Na and two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to two equivalent Rb, one Na, and one Sb atom. In the second F site, F is bonded in a 1-coordinate geometry to four equivalent Rb, one Na, and one Sb atom. In the third F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fourth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg30SiO32 by Materials Project

RbMg30SiO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.41 Å) and four longer (2.43 Å) Rb–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.89–2.45 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.41 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.22 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.87 Å) and two longer (1.92 Å) Si–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to one Rb and five Mg atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the sixth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The O–Mg bond length is 1.89 Å. In the seventh O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of O–Mg bond distances ranging from 1.89–2.21 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to five Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.20 Å) and one longer (2.45 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both O–Mg bond lengths are 2.21 Å. In the thirteenth O site, O is bonded to one Rb and five Mg atoms to form distorted ORbMg5 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.18 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6Fe by Materials Project

RbMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Fe atoms to form a mixture of corner and face-sharing RbMg10Fe2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.28–3.36 Å. Both Rb–Fe bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.05 Å) and one longer (3.55 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. Both Mg–Fe bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.33 Å. Both Mg–Fe bond lengths are 3.37 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. Fe is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(SO6)2 by Materials Project

RbPr(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.51 Å. Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Pr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Rb, one Pr, and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Pr, and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6C by Materials Project

RbMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms. Both Rb–Rb bond lengths are 3.42 Å. There are two shorter (3.71 Å) and four longer (4.05 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. There are two shorter (3.11 Å) and two longer (3.40 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.33 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Rb and two equivalent C atoms. Both Mg–C bond lengths are 2.28 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. There are two shorter (2.93 Å) and two longer (3.42 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg atoms. Both Mg–Mg bond lengths are 3.42 Å. C is bonded to six Mg atoms to form distorted edge-sharing CMg6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LuSi4O10F by Materials Project

Rb2LuSi4O10F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, 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 2.98–3.37 Å. The Rb–F bond length is 3.01 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 2.91–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.95–3.47 Å. The Rb–F bond length is 3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.99–3.48 Å. The Rb–F bond length is 3.20 Å. Lu3+ is bonded to four O2- and two F1- atoms to form LuO4F2 octahedra that share corners with two equivalent LuO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Lu–F bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There is one shorter (1.59 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LuO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Lu3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Lu3+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnCl3O2 by Materials Project

RbMnO2Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a distorted q6 geometry to one O and eight Cl atoms. The Rb–O bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.61 Å. Mn is bonded to two O and four Cl atoms to form distorted edge-sharing MnCl4O2 octahedra. There is one shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are a spread of Mn–Cl bond distances ranging from 2.29–2.54 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one Mn atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent Rb and one Mn atom. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Mn atoms.

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