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DOE OSTI2020

Materials Data on Rb2CdSiO4 by Materials Project

Rb2CdSiO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.24 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.30 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.26 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.33 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.65 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.74 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, two Cd2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, two Cd2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Cd2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUSO6F by Materials Project

RbUSO6F crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.93–3.19 Å. The Rb–F bond length is 3.20 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.34 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Rb–F bond lengths. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.41 Å. Both U–F bond lengths are 2.35 Å. In the second U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.43 Å. Both U–F bond lengths are 2.34 Å. In the third U6+ site, U6+ is bonded to five O2- and two F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two UO5F2 pentagonal bipyramids and corners with three SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.44 Å. There are one shorter (2.34 Å) and one longer (2.35 Å) U–F bond lengths. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U6+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one S6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U6+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two U6+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Sn(PSe5)3 by Materials Project

Rb5Sn(PSe5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.09 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.88 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight Se+1.60- atoms to form RbSe8 hexagonal bipyramids that share corners with two equivalent RbSe8 hexagonal bipyramids, a cornercorner with one SnSe6 octahedra, a cornercorner with one PSe4 tetrahedra, an edgeedge with one RbSe8 hexagonal bipyramid, and edges with three PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Rb–Se bond distances ranging from 3.47–3.94 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.60- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.94 Å. Sn4+ is bonded to six Se+1.60- atoms to form SnSe6 octahedra that share a cornercorner with one RbSe8 hexagonal bipyramid and corners with three PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.73–2.84 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one RbSe8 hexagonal bipyramid, a cornercorner with one SnSe6 octahedra, and an edgeedge with one RbSe8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.17–2.33 Å. In the third P5+ site, P5+ is bonded to four Se+1.60- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra and edges with two equivalent RbSe8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. There are fifteen inequivalent Se+1.60- sites. In the first Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.34 Å. In the second Se+1.60- site, Se+1.60- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+, one Sn4+, and one Se+1.60- atom. In the third Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the fourth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the fifth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to three Rb1+, one Sn4+, and one Se+1.60- atom. The Se–Se bond length is 2.38 Å. In the sixth Se+1.60- site, Se+1.60- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.60- site, Se+1.60- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the eighth Se+1.60- site, Se+1.60- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the ninth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the tenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the thirteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se+1.60- atom. The Se–Se bond length is 2.36 Å. In the fourteenth Se+1.60- site, Se+1.60- is bonded in a 1-coordinate geometry to one Rb1+, one Sn4+, and one Se+1.60- atom. In the fifteenth Se+1.60- site, Se+1.60- is bonded in a distorted single-bond geometry to two Rb1+, one P5+, and one Se+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Th(PS4)3 by Materials Project

Rb5Th(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.78 Å. In the fourth 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 3.38–3.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.78 Å. Th4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Th–S bond distances ranging from 2.89–3.31 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Th4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5NO5 by Materials Project

Rb5NO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb5NO5 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.63 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Rb1+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8C4O7 by Materials Project

Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb5Zn4Sn5S17 by Materials Project

Rb5KZn4Sn5S17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.99 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 3.31–3.49 Å. In the third 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 3.29–3.48 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.29–3.51 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 3.42–4.00 Å. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.53–3.57 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.37 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.44–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.52 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.50 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.50 Å. In the fifth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.50 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sn4+ atoms. In the second S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the third S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Zn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with four SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the ninth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the tenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with seven SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one K1+, one Zn2+, and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Rb1+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with four SKRb2ZnSn trigonal bipyramids. In the sixteenth S2- site, S2- is bonded to two Rb1+, one K1+, one Zn2+, and one Sn4+ atom to form distorted SKRb2ZnSn trigonal bipyramids that share a cornercorner with one SZn4 tetrahedra, corners with six SKRb2ZnSn trigonal bipyramids, and edges with three SKRb2ZnSn trigonal bipyramids. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Te3H4NCl18 by Materials Project

Rb5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Rb5(TeCl6)3 framework. In the Rb5(TeCl6)3 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the third Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeH2C5(N3O)2 by Materials Project

Rb2FeC5H2(N3O)2 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 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.04–3.26 Å. The Rb–O bond length is 2.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six N3-, one H1+, and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.00–3.42 Å. The Rb–H bond length is 3.03 Å. The Rb–O bond length is 2.93 Å. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is three shorter (1.93 Å) and two longer (1.94 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Rb1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three Rb1+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+3.20+ atom. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPHO3F by Materials Project

RbPHO3F 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 five O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.21 Å. There are one shorter (3.05 Å) and two longer (3.19 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one H1+, eight O2-, and one F1- atom. The Rb–H bond length is 2.98 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. The Rb–F bond length is 3.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. The P–F bond length is 1.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TlAu3 by Materials Project

Rb2Au3Tl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Au1- atoms. There are a spread of Rb–Au bond distances ranging from 3.64–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to two equivalent Rb1+, eight Au1-, and two equivalent Tl1+ atoms. Both Rb–Rb bond lengths are 3.80 Å. There are a spread of Rb–Au bond distances ranging from 3.55–4.12 Å. Both Rb–Tl bond lengths are 3.97 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six Rb1+ and six Au1- atoms to form a mixture of corner, edge, and face-sharing AuRb6Au6 cuboctahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 1-coordinate geometry to six Rb1+, two equivalent Au1-, and one Tl1+ atom. The Au–Tl bond length is 2.82 Å. Tl1+ is bonded in an L-shaped geometry to two equivalent Rb1+ and two equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2HgAu by Materials Project

Rb2AuHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Rb–Au bond lengths are 3.74 Å. All Rb–Hg bond lengths are 3.74 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeBr3 by Materials Project

RbSeBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb is bonded to twelve Br atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent SeBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.84–3.97 Å. Se is bonded to six Br atoms to form SeBr6 octahedra that share corners with six equivalent SeBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.76 Å) and two longer (2.77 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third Br site, Br is bonded to four equivalent Rb and two equivalent Se atoms to form a mixture of edge, corner, and face-sharing BrRb4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnBi by Materials Project

RbMnBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four equivalent Mn and five equivalent Bi atoms. All Rb–Mn bond lengths are 3.89 Å. There are four shorter (3.73 Å) and one longer (4.20 Å) Rb–Bi bond lengths. Mn is bonded to four equivalent Rb and four equivalent Bi atoms to form a mixture of distorted edge and face-sharing MnRb4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to five equivalent Rb and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5GaO4 by Materials Project

Rb5GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, an edgeedge with one RbO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.77–2.88 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–2.88 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RbO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to five Rb1+ and one Ga3+ atom to form distorted corner-sharing ORb5Ga octahedra. The corner-sharing octahedral tilt angles are 67°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg30O31 by Materials Project

RbMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Rb–O bond distances ranging from 2.40–2.55 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 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 2.13–2.21 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.01–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 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 0–1°. 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 HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the twelfth 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 2.14–2.21 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one RbO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent RbO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.00–2.15 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second 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 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth 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 0–6°. In the seventh 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 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to one Rb, four Mg, and one Hf atom to form ORbHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh 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 0–9°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the thirteenth 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 0–4°. In the fourteenth O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth 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 0–7°. In the seventeenth 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 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg14O15 by Materials Project

RbMg14HfO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to five O atoms. There are two shorter (2.60 Å) and three longer (2.75 Å) Rb–O bond lengths. There are ten 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 MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.00–2.18 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.01–2.09 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with six MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.07–2.25 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.17 Å) and one longer (2.41 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.08–2.53 Å. In the ninth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.07–2.32 Å. Hf is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.21 Å) Hf–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four ORbHfMg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with four OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, and edges with six ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, edges with four OMg6 octahedra, edges with four OMg5 square pyramids, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbHfMg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–53°. In the seventh O site, O is bonded to three Mg and two equivalent Hf atoms to form OHf2Mg3 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OHf2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbHfMg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OHf2Mg3 trigonal bipyramid, edges with six OMg6 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 4–16°. In the tenth O site, O is bonded to one Rb, three Mg, and one Hf atom to form distorted ORbHfMg3 trigonal bipyramids that share corners with two ORbMg5 octahedra, corners with two OMg5 square pyramids, corners with four equivalent ORbHfMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four OHf2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–60°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one ORbHfMg3 trigonal bipyramid, edges with seven ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3P11 by Materials Project

Rb3P11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Rb3P11 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.52–3.70 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two equivalent Rb1+ and eight P+0.27- atoms. Both Rb–Rb bond lengths are 3.37 Å. There are a spread of Rb–P bond distances ranging from 3.34–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.23–3.72 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded in a distorted T-shaped geometry to three P+0.27- atoms. The P–P bond length is 2.25 Å. In the third P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.20 Å. In the fourth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. Both P–P bond lengths are 2.24 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the sixth P+0.27- site, P+0.27- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three P+0.27- atoms. The P–P bond length is 2.26 Å. In the seventh P+0.27- site, P+0.27- is bonded to two equivalent Rb1+ and three P+0.27- atoms to form distorted edge-sharing PRb2P3 trigonal bipyramids. Both P–P bond lengths are 2.23 Å. In the eighth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent P+0.27- atoms. In the ninth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. There are one shorter (2.22 Å) and two longer (2.32 Å) P–P bond lengths. In the tenth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three P+0.27- atoms. Both P–P bond lengths are 2.32 Å. In the eleventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three Rb1+ and four P+0.27- atoms.

36 MATERIALS SCIENCE↗