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DOE OSTI2020

Materials Data on Rb2U5(PO7)4 by Materials Project

Rb2U5(PO7)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 3.06–3.30 Å. In the second Rb site, Rb is bonded to seven O atoms to form RbO7 hexagonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.54 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent RbO7 hexagonal pyramids and corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.39 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 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 bent 120 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb, two U, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Rb and one U atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one U and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Rb, one U, and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one U atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Tl11Cd2 by Materials Project

Rb5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.77–4.12 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.78–4.15 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Rb–Tl bond distances ranging from 3.81–3.94 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. There are one shorter (2.93 Å) and one longer (2.94 Å) Cd–Cd bond lengths. There are a spread of Cd–Tl bond distances ranging from 3.29–3.42 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Rb, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.53 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.42–3.55 Å. In the third Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Rb, two equivalent Cd, and eight Tl atoms. There are two shorter (3.54 Å) and two longer (3.56 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.46 Å. In the fifth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent Rb and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms. There are two shorter (3.50 Å) and one longer (3.53 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Rb, two equivalent Cd, and six Tl atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Ir by Materials Project

Rb3Ir is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to four Rb and four Ir atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Ir4 tetrahedra. All Rb–Rb bond lengths are 3.61 Å. All Rb–Ir bond lengths are 3.61 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and six Ir atoms. There are four shorter (4.13 Å) and two longer (4.24 Å) Rb–Ir bond lengths. In the third Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and six Ir atoms. There are four shorter (4.13 Å) and two longer (4.24 Å) Rb–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to fourteen Rb atoms. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to fourteen Rb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb9Al(HO2)4 by Materials Project

Rb9Al(HO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.10 Å. There are a spread of Rb–O bond distances ranging from 2.74–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.84–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.74–3.10 Å. In the fourth Rb1+ site, Rb1+ is bonded to one H1+ and four O2- atoms to form distorted RbHO4 trigonal bipyramids that share a cornercorner with one RbHO4 square pyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. The Rb–H bond length is 2.59 Å. There are a spread of Rb–O bond distances ranging from 2.80–3.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.09 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.80 Å) and one longer (2.94 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.73–2.99 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and three O2- atoms. There are one shorter (2.87 Å) and one longer (3.07 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.72–3.24 Å. In the eighth Rb1+ site, Rb1+ is bonded to one H1+ and four O2- atoms to form distorted RbHO4 square pyramids that share a cornercorner with one RbHO4 trigonal bipyramid and an edgeedge with one AlO4 tetrahedra. The Rb–H bond length is 3.00 Å. There are a spread of Rb–O bond distances ranging from 2.80–2.88 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.05 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.27 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one RbHO4 trigonal bipyramid, an edgeedge with one RbHO4 square pyramid, and an edgeedge with one RbHO4 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two 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 single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Rb1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to five Rb1+ and one Al3+ atom to form distorted edge-sharing ORb5Al octahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4FeO4 by Materials Project

Rb4FeO4 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 2.82–3.01 Å. In the second 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 2.73–2.96 Å. In the third Rb site, Rb is bonded to five O atoms to form distorted RbO5 square pyramids that share corners with three equivalent FeO4 tetrahedra, an edgeedge with one RbO5 square pyramid, and an edgeedge with one FeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.80–3.10 Å. In the fourth Rb site, Rb is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.50 Å. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent RbO5 square pyramids and an edgeedge with one RbO5 square pyramid. There are a spread of Fe–O bond distances ranging from 1.83–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five Rb and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Fe atom. In the fourth O site, O is bonded to five Rb and one Fe atom to form a mixture of distorted corner and edge-sharing ORb5Fe octahedra. The corner-sharing octahedra tilt angles range from 44–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te(MoO5)3 by Materials Project

Rb2Te(MoO5)3 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 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.61 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 2.84–3.23 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. Te is bonded in a tetrahedral geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.81–1.89 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, two Mo, and one Te atom. In the third O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Rb and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Rb and one Te atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(SeO6)2 by Materials Project

Rb2U(SeO6)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two 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 2.95–3.38 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 2.89–3.42 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to three Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Se atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLi7Ge8 by Materials Project

RbLi7Ge8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to six Li and seven Ge atoms. There are three shorter (3.58 Å) and three longer (3.90 Å) Rb–Li bond lengths. There are one shorter (3.74 Å) and six longer (3.87 Å) Rb–Ge bond lengths. In the second Rb site, Rb is bonded in a 12-coordinate geometry to six Li and twelve Ge atoms. There are three shorter (3.56 Å) and three longer (3.63 Å) Rb–Li bond lengths. There are a spread of Rb–Ge bond distances ranging from 3.67–3.75 Å. There are six inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Rb and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.69 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to two Rb and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.64–3.12 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to one Rb and six Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.77–2.87 Å. In the fourth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are a spread of Li–Ge bond distances ranging from 2.85–3.07 Å. In the fifth Li site, Li is bonded in a 9-coordinate geometry to one Li and nine Ge atoms. The Li–Li bond length is 3.01 Å. There are six shorter (2.91 Å) and three longer (3.04 Å) Li–Ge bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to four Li and twelve Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.99–3.10 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Rb, six Li, and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Rb, five Li, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to one Rb, seven Li, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.66 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two Rb, five Li, and three Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8AlAu3O4 by Materials Project

Rb8Au3AlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.43–3.79 Å. There are one shorter (2.75 Å) and one longer (2.79 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to two Au1- and three O2- atoms. There are one shorter (3.78 Å) and one longer (4.03 Å) Rb–Au bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.63–3.82 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.49–4.09 Å. There are a spread of Rb–O bond distances ranging from 2.75–2.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au1- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.59–4.03 Å. The Rb–O bond length is 2.68 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.87–4.02 Å. There are a spread of Rb–O bond distances ranging from 2.84–2.90 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.52–3.82 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.05 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.19 Å. There are a spread of Rb–O bond distances ranging from 2.86–2.94 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to ten Rb1+ and two Au1- atoms to form a mixture of distorted edge and corner-sharing AuRb10Au2 cuboctahedra. There are one shorter (2.97 Å) and one longer (3.02 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 10-coordinate geometry to nine Rb1+ and one Au1- atom. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to eight Rb1+ and one Au1- atom. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3La(Cl3O)2 by Materials Project

Rb3La(OCl3)2 crystallizes in the hexagonal P6_3/m 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 one O and six Cl atoms. The Rb–O bond length is 3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.19–3.49 Å. In the second Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.71 Å) Rb–Cl bond lengths. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.26 Å. La is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both La–O bond lengths are 2.52 Å. There are a spread of La–Cl bond distances ranging from 2.89–2.95 Å. O is bonded in a 1-coordinate geometry to one Rb, one La, and one Cl atom. The O–Cl bond length is 2.47 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two Rb and two equivalent La atoms to form a mixture of corner and edge-sharing ClRb2La2 tetrahedra. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four Rb and one O atom. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb and one La atom. In the fourth Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Mo3O11 by Materials Project

Rb2Mo3O11 crystallizes in the orthorhombic P2_12_12_1 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 eight O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.37 Å. In the second 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 2.99–3.29 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb and three Mo atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Rb and three Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the fifth O site, O is bonded in a distorted water-like geometry to two Rb atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3VO8 by Materials Project

Rb3VO8 crystallizes in the orthorhombic Pbca 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 2.82–3.28 Å. In the second 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 2.88–3.31 Å. In the third 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 2.71–3.26 Å. V is bonded to four O atoms to form VO4 tetrahedra that share a cornercorner with one ORb3O trigonal pyramid. There are a spread of V–O bond distances ranging from 1.70–2.00 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 V atom. In the second O site, O is bonded to five Rb atoms to form distorted ORb5 trigonal bipyramids that share corners with four equivalent ORb3O trigonal pyramids and edges with two equivalent ORb5 trigonal bipyramids. In the third O site, O is bonded in a distorted single-bond geometry to three Rb and one V atom. In the fourth O site, O is bonded to three Rb and one O atom to form distorted ORb3O trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with four equivalent ORb5 trigonal bipyramids, and an edgeedge with one ORb3O trigonal pyramid. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one V and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two Rb and one V atom. In the eighth O site, O is bonded in a distorted see-saw-like geometry to three Rb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2UO3F4 by Materials Project

Rb2UO3F4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.12 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of Rb–O bond distances ranging from 2.91–2.95 Å. There are a spread of Rb–F bond distances ranging from 2.74–3.37 Å. U is bonded in a 7-coordinate geometry to three O and four F atoms. There are two shorter (1.91 Å) and one longer (2.36 Å) U–O bond lengths. There are a spread of U–F bond distances ranging from 2.19–2.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one F atom. The O–F bond length is 1.49 Å. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Rb and two equivalent U atoms. In the second F site, F is bonded in a 1-coordinate geometry to two Rb and one O atom. In the third F site, F is bonded in a 4-coordinate geometry to three Rb and one U atom. In the fourth F site, F is bonded in a 1-coordinate geometry to two Rb and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pr(Cl3O)2 by Materials Project

Rb3Pr(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.34 Å) and three longer (3.73 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.05 Å. There are a spread of Rb–Cl bond distances ranging from 3.17–3.75 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.27 Å. Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.47 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–2.93 Å. O is bonded in a 2-coordinate geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 2.45 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Pr atom. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Pr atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Pr atoms to form a mixture of edge and corner-sharing ClRb2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNbSiO5 by Materials Project

RbNbSiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.47 Å. In the fifth 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 3.05–3.48 Å. In the sixth 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 3.05–3.48 Å. In the seventh 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 3.05–3.48 Å. In the eighth 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 3.04–3.48 Å. In the ninth 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 2.84–3.17 Å. In the tenth 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 2.84–3.17 Å. In the eleventh 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 2.86–3.17 Å. In the twelfth 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 2.86–3.17 Å. In the thirteenth 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 2.87–3.09 Å. In the fourteenth 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 2.87–3.09 Å. In the fifteenth 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 2.86–3.09 Å. In the sixteenth 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 2.87–3.09 Å. There are sixteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- 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 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- 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 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- 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 36–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- 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 36–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.10 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.09 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.07 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to six O2- 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 37–45°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the sixteenth Nb5+ site, Nb5+ is bonded to six O2- 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 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are sixteen 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 43–46°. There are a spread of Si–O bond distances ranging from 1.63–1.66 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 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. 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 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the fourth 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 43–47°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth 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 44–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the sixth 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 43–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the seventh 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 44–46°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the eighth 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 43–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the ninth 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 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the tenth 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 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh 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 42–46°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. In the twelfth 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 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the thirteenth 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 41–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourteenth 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 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifteenth 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 42–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the sixteenth 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 41–4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2TiSi3O10 by Materials Project

Rb2TiSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two 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 2.89–3.19 Å. In the second 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 2.94–3.36 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Rb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Ti, and one Si atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ti and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Rb, one Ti, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZrSi3O10 by Materials Project

Rb2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two 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 2.97–3.38 Å. In the second 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 2.98–3.40 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Rb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nd(Cl3O)2 by Materials Project

Rb3Nd(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗