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DOE OSTI2020

Materials Data on Rb6O by Materials Project

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

36 MATERIALS SCIENCE↗
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Materials Data on RbMg by Materials Project

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

36 MATERIALS SCIENCE↗
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Materials Data on Rb15Hg16 by Materials Project

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

36 MATERIALS SCIENCE↗
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Materials Data on Rb2Ta2Si2O11 by Materials Project

Rb2Ta2Si2O11 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.50 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.18 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2U2Cr2O15F2 by Materials Project

(RbUCrO7F)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one RbUCrO7F framework. In the RbUCrO7F framework, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Rb–O bond distances ranging from 2.92–3.45 Å. The Rb–F bond length is 2.99 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Rb–O bond distances ranging from 2.98–3.36 Å. The Rb–F bond length is 3.17 Å. There are two inequivalent U sites. In the first U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.35 Å. Both U–F bond lengths are 2.37 Å. In the second U site, U is bonded to five O and two F atoms to form UO5F2 pentagonal bipyramids that share corners with three CrO4 tetrahedra and an edgeedge with one UO5F2 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.36 Å. There are one shorter (2.34 Å) and one longer (2.37 Å) U–F bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three UO5F2 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the seventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Cr atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Cr atom. In the eleventh O site, O is bonded in a distorted linear geometry to one U and one Cr atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Cr atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to one Rb and two U atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to one Rb and two U atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb5Bi4 by Materials Project

Bi4Rb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.92–4.02 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.91–4.01 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.96–4.02 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.90–4.12 Å. In the fifth Rb site, Rb is bonded in a distorted square co-planar geometry to four Bi atoms. There are two shorter (3.81 Å) and two longer (3.84 Å) Rb–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to eight Rb and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Rb and one Bi atom. The Bi–Bi bond length is 3.02 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two Bi atoms. The Bi–Bi bond length is 3.07 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4CO6 by Materials Project

Rb4CO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.28 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.11 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.42 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.65–3.08 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three Rb and one C atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one C atom. In the fourth O site, O is bonded in a distorted trigonal bipyramidal geometry to four Rb and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two Rb and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Rb and one C atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbTeOF4 by Materials Project

RbTeOF4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.08 Å) and one longer (3.39 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.22 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (3.03 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.85–3.20 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.95 Å. There are a spread of Te–F bond distances ranging from 2.02–2.05 Å. In the second Te site, Te is bonded in a square pyramidal geometry to one O and four F atoms. The Te–O bond length is 1.94 Å. There are a spread of Te–F bond distances ranging from 2.02–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Te atom. There are eight inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom. In the third F site, F is bonded in a distorted trigonal planar geometry to two equivalent Rb and one Te atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Rb and one Te atom. In the sixth F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and one Te atom. In the seventh F site, F is bonded in a 1-coordinate geometry to two equivalent Rb and one Te atom. In the eighth F site, F is bonded in a distorted bent 120 degrees geometry to one Rb and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CeN5O19 by Materials Project

Rb2N5O17CeO2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four cerium(2+), dihydroxy- molecules and two Rb2N5O17 sheets oriented in the (0, 0, 1) direction. In each Rb2N5O17 sheet, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.26 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.44 Å. There are five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one N atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Rb and one N atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one N atom. In the sixteenth O site, O is bonded in a water-like geometry to two Rb atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Rb atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3P3O10 by Materials Project

Rb3P3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.14 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.21 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.10 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.65 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two P atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U2Cl4O7 by Materials Project

Rb2U2O7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. There are a spread of Rb–Cl bond distances ranging from 3.47–3.78 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.51 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.51 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–2.33 Å. There are a spread of U–Cl bond distances ranging from 2.73–2.91 Å. In the second U site, U is bonded in a 3-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–3.09 Å. There are a spread of U–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one U, and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a water-like geometry to one Rb and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Rb and one U atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to three Rb and one U atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two U atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Nb2Si2O11 by Materials Project

Rb2Nb2Si2O11 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.13 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.32 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.56 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.09 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one Nb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb, one Nb, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb and two Nb atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Nb and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Nb atoms.

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DOE OSTI2020

Materials Data on Rb3InP2 by Materials Project

Rb3InP2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.38–3.66 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.39–3.81 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.36–3.84 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.44–3.86 Å. In the sixth Rb1+ site, Rb1+ is bonded to one Rb1+ and four P3- atoms to form distorted RbRbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. The Rb–Rb bond length is 3.78 Å. There are a spread of Rb–P bond distances ranging from 3.41–3.64 Å. In the seventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 trigonal pyramids that share a cornercorner with one RbP4 tetrahedra, corners with two InP4 tetrahedra, an edgeedge with one InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of Rb–P bond distances ranging from 3.34–3.58 Å. In the eighth Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to one Rb1+ and two P3- atoms. The Rb–Rb bond length is 3.90 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Rb–P bond lengths. In the ninth Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four P3- atoms. There are a spread of Rb–P bond distances ranging from 3.41–3.58 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one Rb1+ and five P3- atoms. The Rb–Rb bond length is 3.88 Å. There are a spread of Rb–P bond distances ranging from 3.68–3.85 Å. In the eleventh Rb1+ site, Rb1+ is bonded to four P3- atoms to form distorted RbP4 tetrahedra that share corners with four InP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, and an edgeedge with one InP4 tetrahedra. There are a spread of Rb–P bond distances ranging from 3.27–3.52 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to three Rb1+ and six P3- atoms. There are a spread of Rb–P bond distances ranging from 3.56–3.88 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.47–2.62 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.45–2.62 Å. In the third In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with three equivalent RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, edges with two InP4 tetrahedra, and an edgeedge with one RbRbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.65–2.68 Å. In the fourth In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one RbP4 tetrahedra, corners with two RbRbP4 trigonal pyramids, an edgeedge with one RbP4 tetrahedra, edges with two InP4 tetrahedra, and an edgeedge with one RbP4 trigonal pyramid. There are a spread of In–P bond distances ranging from 2.66–2.73 Å. There are eight inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two equivalent In3+ atoms. In the fifth P3- site, P3- is bonded in a 7-coordinate geometry to five Rb1+ and two In3+ atoms. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to six Rb1+ and one In3+ atom. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to seven Rb1+ and one In3+ atom. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to seven Rb1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRb14Tl27 by Materials Project

CsRb14Tl27 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to six equivalent Rb and twelve Tl atoms. All Cs–Rb bond lengths are 4.49 Å. There are six shorter (4.34 Å) and six longer (4.46 Å) Cs–Tl bond lengths. There are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.83–4.40 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to nine Tl atoms. There are six shorter (4.18 Å) and three longer (4.35 Å) Rb–Tl bond lengths. In the third Rb site, Rb is bonded in a 9-coordinate geometry to one Cs and nine Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.95–4.13 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to one Cs, four Rb, and seven Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.63 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six Rb and six Tl atoms. There are three shorter (3.20 Å) and three longer (3.53 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four Rb and six Tl atoms. All Tl–Tl bond lengths are 3.19 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six Rb and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the sixth Tl site, Tl is bonded to one Cs, two equivalent Rb, and nine Tl atoms to form a mixture of distorted corner and face-sharing TlCsRb2Tl9 cuboctahedra. There are one shorter (3.19 Å) and two longer (3.40 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mg by Materials Project

Rb3Mg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. There are a spread of Rb–Rb bond distances ranging from 4.33–4.89 Å. Both Rb–Mg bond lengths are 4.32 Å. In the second Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. Both Rb–Rb bond lengths are 4.52 Å. Both Rb–Mg bond lengths are 4.32 Å. In the third Rb site, Rb is bonded in a 2-coordinate geometry to eight Rb and two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.32 Å. Mg is bonded in a 6-coordinate geometry to six Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4PS3O16 by Materials Project

Rb4PS3O16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.33 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.39 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a single-bond geometry to two Rb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a single-bond geometry to three Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi by Materials Project

BiRb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.76–4.13 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.80–4.29 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.79–4.35 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.78–4.13 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Rb and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Rb and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4SbO4 by Materials Project

Rb4SbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.13 Å. In the second Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with four equivalent SbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–2.92 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.40 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 Å. Sb is bonded to four O atoms to form SbO4 tetrahedra that share corners with four equivalent RbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the second O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom. In the third O site, O is bonded in a 5-coordinate geometry to five Rb and one Sb atom. In the fourth O site, O is bonded in a 6-coordinate geometry to five Rb and one Sb atom.

36 MATERIALS SCIENCE↗