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DOE OSTI2020

Materials Data on RbSb2 by Materials Project

RbSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Sb atoms. There are a spread of Rb–Sb bond distances ranging from 3.86–4.02 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five equivalent Rb and two equivalent Sb atoms to form distorted SbRb5Sb2 pentagonal bipyramids that share corners with four equivalent SbRb5Sb2 pentagonal bipyramids, corners with nine equivalent SbRb3Sb3 pentagonal pyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb3Sb3 pentagonal pyramids, and faces with three equivalent SbRb5Sb2 pentagonal bipyramids. Both Sb–Sb bond lengths are 2.88 Å. In the second Sb site, Sb is bonded to three equivalent Rb and three Sb atoms to form distorted SbRb3Sb3 pentagonal pyramids that share corners with nine equivalent SbRb5Sb2 pentagonal bipyramids, edges with four equivalent SbRb5Sb2 pentagonal bipyramids, and edges with four equivalent SbRb3Sb3 pentagonal pyramids. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(PSe2)3 by Materials Project

Rb2(PSe2)3 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.79–4.08 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.83- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.85 Å. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.32 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P3+ site, P3+ is bonded in an L-shaped geometry to two Se+1.83- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) P–Se bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the sixth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se+1.83- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. There are twelve inequivalent Se+1.83- sites. In the first Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the second Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the third Se+1.83- site, Se+1.83- is bonded in a water-like geometry to two P3+ atoms. In the fourth Se+1.83- site, Se+1.83- is bonded in a water-like geometry to one Rb1+ and two P3+ atoms. In the fifth Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to three Rb1+ and one P3+ atom. In the sixth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the seventh Se+1.83- site, Se+1.83- is bonded in a 1-coordinate geometry to four Rb1+ and one P3+ atom. In the eighth Se+1.83- site, Se+1.83- is bonded in a distorted water-like geometry to two Rb1+ and two P3+ atoms. In the ninth Se+1.83- site, Se+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and two P3+ atoms. In the tenth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the eleventh Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom. In the twelfth Se+1.83- site, Se+1.83- is bonded in a distorted single-bond geometry to four Rb1+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mo4(P2O11)2 by Materials Project

Rb3Mo4(P2O11)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four 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 2.75–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.13 Å. There are four inequivalent Mo+5.25+ sites. In the first Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.73–2.13 Å. In the second Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.72–2.22 Å. In the third Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.72–2.30 Å. In the fourth Mo+5.25+ site, Mo+5.25+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.73–2.19 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+5.25+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo+5.25+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Mo+5.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mo+5.25+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo+5.25+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TeH6SeO10 by Materials Project

Rb2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.94 Å) and one longer (3.04 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 2.93 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.44 Å. There are six 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 Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PO3F by Materials Project

Rb2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 3.14–3.23 Å. The Rb–F bond length is 2.91 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.88–3.07 Å. The Rb–F bond length is 3.01 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeNO3F4 by Materials Project

RbNTeO3F4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.30 Å. There are a spread of Rb–F bond distances ranging from 2.93–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.24 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.32 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.02 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4N4O3 by Materials Project

(Rb4(NO)3)2N2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one ammonia molecule and one Rb4(NO)3 ribbon oriented in the (1, 0, 0) direction. In the Rb4(NO)3 ribbon, there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. There are one shorter (2.97 Å) and one longer (3.01 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.04 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. There are one shorter (2.97 Å) and one longer (3.15 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 3.03–3.16 Å. There are three inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.26 Å. In the third N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one N+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.63–3.95 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.62–3.90 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.82–3.03 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–2.98 Å. In the fourth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.07 Å. In the fifth Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.05 Å. In the sixth Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–3.47 Å. In the ninth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 3.06 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.12 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.43 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form a mixture of distorted edge and corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.36 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–I bond distances ranging from 2.76–2.87 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.01 Å. There are two shorter (2.73 Å) and one longer (3.23 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form a mixture of distorted edge and corner-sharing AgAgI4 tetrahedra. The Ag–Ag bond length is 2.91 Å. There are a spread of Ag–I bond distances ranging from 2.85–2.99 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to three Ag1+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the eleventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted edge-sharing IRb2Ag2 trigonal pyramids. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted tetrahedral geometry to four Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4N2O7 by Materials Project

Rb4N2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 2.78–2.99 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Rb–O bond distances ranging from 2.89–3.08 Å. In the third 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 2.89–3.39 Å. In the fourth 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 2.84–3.11 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rb1+ atoms to form distorted corner-sharing ORb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded to four Rb1+ atoms to form corner-sharing ORb4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Rb–I bond distances ranging from 3.59–4.07 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.52–4.39 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgI4 trigonal pyramids and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.62–4.31 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ag–I bond distances ranging from 2.73–3.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.54 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.75–3.41 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.66 Å) and one longer (2.72 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.15 Å. In the sixth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share an edgeedge with one RbI6 octahedra. The Ag–Ag bond length is 3.13 Å. There are a spread of Ag–I bond distances ranging from 2.84–2.98 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.22 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.05 Å. There are a spread of Ag–I bond distances ranging from 2.76–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 3.16 Å. There are a spread of Ag–I bond distances ranging from 2.84–3.04 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.87 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five I1- atoms. There are a spread of Ag–I bond distances ranging from 2.81–3.81 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.70–3.46 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to one Ag1+ and two I1- atoms. There are one shorter (2.66 Å) and one longer (2.70 Å) Ag–I bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share a cornercorner with one RbI6 octahedra and a cornercorner with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are a spread of Ag–I bond distances ranging from 2.76–3.41 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.19 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Ag1+ atom. In the eleventh I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.53–4.06 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.05 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share corners with two AgAgI4 tetrahedra, an edgeedge with one AgI4 tetrahedra, and an edgeedge with one AgI4 trigonal pyramid. There are a spread of Rb–I bond distances ranging from 3.66–3.86 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.80–3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.68–3.67 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.82 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and four I1- atoms. The Ag–Ag bond length is 2.89 Å. There are a spread of Ag–I bond distances ranging from 2.79–3.68 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four I1- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.82–3.09 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are two shorter (2.76 Å) and one longer (2.94 Å) Ag–I bond lengths. In the seventh Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 trigonal pyramid. The corner-sharing octahedral tilt angles are 87°. There are a spread of Ag–I bond distances ranging from 2.83–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one RbI6 octahedra and an edgeedge with one AgI4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Ag–Ag bond length is 3.14 Å. There are a spread of Ag–I bond distances ranging from 2.80–3.13 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Ag1+ and four I1- atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.78–3.22 Å. In the tenth Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.80–3.02 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 trigonal pyramids that share an edgeedge with one RbI6 octahedra and an edgeedge with one AgAgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.79–3.13 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.71–2.89 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one Ag1+ and three I1- atoms. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–I bond distances ranging from 2.75–3.03 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two Ag1+ and three I1- atoms. The Ag–Ag bond length is 3.03 Å. There are a spread of Ag–I bond distances ranging from 2.74–2.92 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–2.98 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–3.43 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 6-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg4I5 by Materials Project

RbAg4I5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.55–4.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.64–4.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.54–4.15 Å. In the fourth Rb1+ site, Rb1+ is bonded to six I1- atoms to form distorted RbI6 octahedra that share edges with two AgAgI4 tetrahedra. There are a spread of Rb–I bond distances ranging from 3.67–3.88 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.86–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.08 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.76–2.83 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two Ag1+ and four I1- atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Ag–Ag bond lengths. There are a spread of Ag–I bond distances ranging from 2.83–3.04 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.83–3.26 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.82–3.18 Å. In the eighth Ag1+ site, Ag1+ is bonded to one Ag1+ and four I1- atoms to form distorted AgAgI4 tetrahedra that share a cornercorner with one AgI4 tetrahedra, a cornercorner with one IRb2Ag2 trigonal pyramid, and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.84–3.01 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.08 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.78–3.19 Å. In the eleventh Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share a cornercorner with one AgAgI4 tetrahedra and an edgeedge with one RbI6 octahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.07 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.73–2.93 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.74–2.96 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.79–3.52 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–3.14 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are a spread of Ag–I bond distances ranging from 2.77–2.89 Å. There are twenty inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ag1+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Ag1+ atoms. In the seventh I1- site, I1- is bonded to two Rb1+ and two Ag1+ atoms to form distorted IRb2Ag2 trigonal pyramids that share a cornercorner with one AgAgI4 tetrahedra. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Ag1+ atom. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Ag1+ atoms. In the twelfth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the thirteenth I1- site, I1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ag1+ atoms. In the fourteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and two Ag1+ atoms. In the fifteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. In the sixteenth I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the seventeenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the eighteenth I1- site, I1- is bonded in a 4-coordinate geometry to two Rb1+ and three Ag1+ atoms. In the nineteenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+ and four Ag1+ atoms. In the twentieth I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl3Cd(SiO4)3 by Materials Project

RbCdAl3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 3.08–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Rb–O bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.53 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.17 Å) Cd–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Cd2(SO4)3 by Materials Project

Rb2Cd2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the third 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 2.93–3.14 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.54 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.51 Å. In the second 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 2.20–2.40 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.35 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.49 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–55°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the sixth S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. The O–O bond length is 1.49 Å. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one Cd2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTeHOF4 by Materials Project

RbHTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.99 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.84–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Rb–O bond length is 2.98 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.11 Å. In the second Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Te4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2WO10 by Materials Project

Rb2U2WO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.26 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 2.91–3.29 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 2.84–3.34 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, a cornercorner with one WO5 trigonal bipyramid, edges with three UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.46 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO7 pentagonal bipyramids, corners with two equivalent WO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.55 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, a cornercorner with one WO5 trigonal bipyramid, edges with three UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO7 pentagonal bipyramids, corners with two WO5 trigonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one WO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.53 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with four UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.79–1.99 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids and edges with three UO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.77–1.95 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two U6+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three U6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4LiH3(SO4)4 by Materials Project

Rb4LiH3(SO4)4 crystallizes in the tetragonal P4_3 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.90–3.24 Å. In the second 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 2.90–3.29 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 2.90–3.24 Å. In the fourth 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 2.91–3.52 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.59 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one RbO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Li1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Li1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Li1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4SnO4 by Materials Project

Rb4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.84 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.04 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.13 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra, corners with three equivalent RbO5 trigonal bipyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.00–2.02 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 Sn4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Sn4+ atom to form distorted edge-sharing ORb5Sn octahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗