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DOE OSTI2020

Materials Data on Rb3Y2(BO3)3 by Materials Project

Rb3Y2(BO3)3 crystallizes in the orthorhombic Pna2_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 2.75–3.30 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 2.85–3.57 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 2.89–3.24 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing YO6 octahedra. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted corner and face-sharing YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Y–O bond distances ranging from 2.22–2.56 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, two Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Y3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, two Y3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Sb5O14 by Materials Project

Rb3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.67–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.63–3.28 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 2.92–3.20 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Sb–O bond distances ranging from 1.95–2.21 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Sb–O bond distances ranging from 1.96–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbSiO5 by Materials Project

RbNbSiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.58 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 3.01–3.45 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Nb–O bond distances ranging from 1.92–2.08 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. 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 corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Nb5+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Nb5+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2(ReS2)3 by Materials Project

Rb2(ReS2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.29–3.58 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 3.19–3.84 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 3.23–3.59 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.52 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.50 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one S2- atom. The S–S bond length is 2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te(H6O5)2 by Materials Project

Rb2H10TeO9H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one Rb2H10TeO9 ribbon oriented in the (0, 1, 0) direction. In the Rb2H10TeO9 ribbon, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Rb–O bond lengths. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3U2Ge2O11 by Materials Project

Rb3U2Ge2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 2.87–3.40 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 2.81–3.49 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 2.90–3.42 Å. There are three inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two UO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of U–O bond distances ranging from 2.03–2.25 Å. In the second U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.89–2.28 Å. In the third U+5.50+ site, U+5.50+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of U–O bond distances ranging from 1.88–2.27 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three UO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U+5.50+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two U+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two U+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one U+5.50+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one U+5.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one U+5.50+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U+5.50+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one U+5.50+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one U+5.50+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3NaTiO4 by Materials Project

Rb3NaTiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.88–3.00 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 2.84–3.38 Å. In the third 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 2.81–3.14 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+, one Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, two equivalent Na1+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sb2OF10 by Materials Project

Rb2Sb2OF10 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 10-coordinate geometry to one O2- and nine F1- atoms. The Rb–O bond length is 3.41 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.25 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.95 Å. There is two shorter (1.93 Å) and three longer (1.94 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zr2P5S18 by Materials Project

Rb3Zr2P5S18 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.52–4.02 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 3.46–3.89 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.47–4.04 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven S2- atoms to form ZrS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra and edges with three PS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.61–2.76 Å. In the second Zr4+ site, Zr4+ is bonded to seven S2- atoms to form ZrS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra and edges with three PS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.62–2.76 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one ZrS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.98–2.17 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZrS7 pentagonal bipyramid, a cornercorner with one PS4 tetrahedra, and an edgeedge with one ZrS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two ZrS7 pentagonal bipyramids. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one ZrS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.97–2.18 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZrS7 pentagonal bipyramid, a cornercorner with one PS4 tetrahedra, and an edgeedge with one ZrS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Zr4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Zr4+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, one Zr4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Zr4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Zr4+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to one Rb1+ and two P5+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Zr4+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Zr4+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a distorted water-like geometry to one Rb1+ and two P5+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one Zr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Mo27Se31 by Materials Project

Rb5Mo27Se31 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.61–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.91 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.62–3.98 Å. There are five inequivalent Mo+2.11+ sites. In the first Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.72 Å. In the second Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the third Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the fourth Mo+2.11+ site, Mo+2.11+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.71 Å. In the fifth Mo+2.11+ site, Mo+2.11+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two Rb1+ and four Mo+2.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mo+2.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Mo+2.11+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Rb1+ and four Mo+2.11+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to one Rb1+ and three equivalent Mo+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb(MnCl3)2 by Materials Project

RbCsMn2Cl6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with two equivalent RbCl12 cuboctahedra, corners with four equivalent CsCl12 cuboctahedra, corners with six MnCl6 octahedra, faces with four CsCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.67–3.78 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.72 Å) Cs–Cl bond lengths. There are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight RbCl12 cuboctahedra, and faces with six equivalent MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.63 Å) and six longer (3.76 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with eight equivalent RbCl12 cuboctahedra, faces with two equivalent RbCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with eight MnCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.64–3.69 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share a cornercorner with one RbCl12 cuboctahedra, corners with two equivalent CsCl12 cuboctahedra, corners with three MnCl6 octahedra, faces with three CsCl12 cuboctahedra, faces with four RbCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–Cl bond distances ranging from 2.54–2.56 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with three equivalent RbCl12 cuboctahedra, faces with four CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mn–Cl bond lengths are 2.55 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Rb1+, and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. The Cl–Cs bond length is 3.70 Å. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Cs1+, one Rb1+, and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Rb bond lengths are 3.69 Å. Both Cl–Mn bond lengths are 2.54 Å. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to three Cs1+, one Rb1+, and two Mn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Cs1+, three Rb1+, and two equivalent Mn2+ atoms. Both Cl–Mn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Ta2AgSe12 by Materials Project

Rb3Ta2AgSe12 crystallizes in the monoclinic P2_1/c 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 Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven Se+1.33- atoms to form distorted TaSe7 pentagonal bipyramids that share an edgeedge with one AgSe4 trigonal pyramid. There are a spread of Ta–Se bond distances ranging from 2.47–2.86 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.45–2.96 Å. Ag3+ is bonded to four Se+1.33- atoms to form distorted AgSe4 trigonal pyramids that share an edgeedge with one TaSe7 pentagonal bipyramid. There are a spread of Ag–Se bond distances ranging from 2.57–2.79 Å. There are twelve inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 5-coordinate geometry to three Rb1+, one Ta5+, and one Ag3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to one Rb1+ and two Se+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Se–Se bond lengths. In the fourth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to four Rb1+, one Ta5+, and one Ag3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and one Se+1.33- atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ta5+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to two Rb1+, one Ta5+, one Ag3+, and two Se+1.33- atoms. The Se–Se bond length is 2.86 Å. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one Se+1.33- atom. The Se–Se bond length is 2.43 Å. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one Se+1.33- atom. In the tenth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one Se+1.33- atom. In the eleventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Rb1+, two Ta5+, and one Se+1.33- atom. In the twelfth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3SnP3Se11 by Materials Project

Rb3Sn(PSe5)(P2Se6) crystallizes in the monoclinic P2_1/c 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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.03 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.67–4.18 Å. Sn4+ is bonded to six Se2- atoms to form SnSe6 octahedra that share a cornercorner with one PSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.26 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share a cornercorner with one SnSe6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–Se bond distances ranging from 2.17–2.32 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Sn4+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Rb1+, one Sn4+, and one Se2- atom. The Se–Se bond length is 2.36 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Sn4+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+, one P5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Sn4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3YCl6 by Materials Project

Rb3YCl6 crystallizes in the monoclinic C2/c 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 Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.49–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.86 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.71 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.63–2.67 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and one Y3+ atom to form distorted face-sharing ClRb4Y square pyramids. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Er3(PS4)4 by Materials Project

Rb3Er3(PS4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.29–3.90 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.99 Å. In the third 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 3.44–3.99 Å. There are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.02 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.73–3.09 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–2.93 Å. There are four 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 2.04–2.07 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 2.03–2.08 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 2.03–2.07 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.10 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, two Er3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Rb1+, two Er3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNO3 by Materials Project

RbNO3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three 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 2.85–3.16 Å. In the second 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 2.81–3.19 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 2.87–3.30 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All 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. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPbIO6 by Materials Project

RbPbO6I is Hydrophilite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Rb is bonded to six equivalent O atoms to form distorted RbO6 pentagonal pyramids that share corners with six equivalent PbO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. All Rb–O bond lengths are 2.91 Å. Pb is bonded to six equivalent O atoms to form distorted PbO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent IO6 octahedra. All Pb–O bond lengths are 2.22 Å. O is bonded in a distorted trigonal planar geometry to one Rb, one Pb, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent RbO6 pentagonal pyramids and edges with three equivalent PbO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2FeC5N6O by Materials Project

Rb2FeC5N6O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.16–3.65 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Rb–N bond distances ranging from 3.11–3.61 Å. The Rb–O bond length is 3.26 Å. Fe2+ is bonded in a distorted single-bond geometry to five C+3.20+ and one N3- atom. There is three shorter (1.92 Å) and two longer (1.93 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 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 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 1.17 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 1.17 Å. There are six inequivalent N3- sites. In the first 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 second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to one Rb1+ and one C+3.20+ atom. 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 three Rb1+ and one C+3.20+ atom. O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N3- atom.

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