Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coordination structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaDyH2S2O9 by Materials Project

NaDyH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.42 Å) and two longer (2.59 Å) Na–O bond lengths. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.52 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Dy3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Dy3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Dy3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiMg14O15 by Materials Project

RbLiMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.03–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (2.11 Å) and two longer (2.12 Å) Mg–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form distorted OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OLi2Mg3 square pyramids, edges with two equivalent OLiMg5 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mg2+ atoms to form OLi2Mg3 square pyramids that share corners with four OMg6 octahedra, corners with four OMg5 square pyramids, and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–82°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OLi2Mg3 square pyramids, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 64°. In the ninth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with six OLiMg5 octahedra, and edges with five OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(TeO4)3 by Materials Project

K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa9(Ge3O13)2 by Materials Project

NaLa9Ge6O26 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.68 Å) Na–O bond lengths. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.91 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.96 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.88 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu(WO4)2 by Materials Project

PrCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, one W6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(WO4)2 by Materials Project

LiLa(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.17 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.29 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg14O15 by Materials Project

CsRbMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.69–2.99 Å. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.56 Å) Rb–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with three MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mg–O bond distances ranging from 2.05–2.50 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.02 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with four MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.03–2.46 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with four MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.44 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with four ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share corners with four OCsMg5 octahedra, corners with four OMg5 trigonal bipyramids, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 23–61°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids, edges with five OCsMg5 octahedra, and edges with three OMg5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with four OMg5 trigonal bipyramids, edges with four equivalent ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three OCs2Mg3 trigonal bipyramids, edges with six OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and corners with two equivalent OCs2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. In the tenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with four equivalent ORbMg5 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OCsMg5 octahedra, edges with three OMg5 square pyramids, and edges with two equivalent ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–48°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg3I8O by Materials Project

Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site, I is bonded to three equivalent Cs and one Hg atom to form a mixture of distorted corner and edge-sharing ICs3Hg trigonal pyramids. In the fifth I site, I is bonded in a 2-coordinate geometry to one Cs and two Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn2(SiO3)3 by Materials Project

NaMn2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.77 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.42 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.60 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 three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaFe4Si by Materials Project

TaFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Ta–Fe bond distances ranging from 2.74–2.86 Å. The Ta–Si bond length is 2.73 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeTa6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.32 Å. All Fe–Si bond lengths are 2.80 Å. In the second Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa3Fe6Si3 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the third Fe site, Fe is bonded to three equivalent Ta, six Fe, and three equivalent Si atoms to form FeTa3Fe6Si3 cuboctahedra that share corners with eighteen FeFe6Si6 cuboctahedra, edges with six equivalent FeTa3Fe6Si3 cuboctahedra, and faces with eighteen FeFe6Si6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.77 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2V4Te2H2O17 by Materials Project

Sr2V4H2Te2O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one V5+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH4O5 by Materials Project

MoH4O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.46 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to four H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2MgSe4 by Materials Project

MgYb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.46–2.56 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Yb–Se bond distances ranging from 3.01–3.41 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.87–3.30 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and five Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsKMg14O15 by Materials Project

CsKMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Cs–O bond lengths. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.39–2.61 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.01 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 2.02–2.37 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (1.95 Å) and two longer (2.07 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 2.00–2.44 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share a cornercorner with one OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with two equivalent OKMg5 octahedra, corners with three OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 trigonal bipyramids, edges with three OMg6 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mg2+ atoms. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra and edges with four OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with two equivalent OKMg5 octahedra, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+ and four Mg2+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Yb17Hg9 by Materials Project

Li6Yb17Hg9 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to one Yb and three Hg atoms. The Li–Yb bond length is 3.34 Å. There are two shorter (2.76 Å) and one longer (3.10 Å) Li–Hg bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 4-coordinate geometry to twelve Yb and two equivalent Hg atoms. There are four shorter (3.87 Å) and eight longer (3.98 Å) Yb–Yb bond lengths. Both Yb–Hg bond lengths are 3.95 Å. In the second Yb site, Yb is bonded in a distorted cuboctahedral geometry to twelve equivalent Li atoms. In the third Yb site, Yb is bonded in a distorted square co-planar geometry to two equivalent Yb and four equivalent Hg atoms. All Yb–Hg bond lengths are 3.27 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to one Yb and four Hg atoms. There are a spread of Yb–Hg bond distances ranging from 3.13–3.27 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Li and five Yb atoms. In the second Hg site, Hg is bonded in a 9-coordinate geometry to one Li and eight Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuNb2O6 by Materials Project

EuNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.53–2.63 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Nb–O bond distances ranging from 1.94–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of Nb–O bond distances ranging from 1.93–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SbS2)2 by Materials Project

Yb(SbS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted edge-sharing SbS6 octahedra. There are a spread of Sb–S bond distances ranging from 2.52–3.25 Å. In the second Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.64–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Yb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SYb2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Yb2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNdSe2O11 by Materials Project

RbNdSe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.52 Å. Nd is bonded to six O atoms to form distorted NdO6 pentagonal pyramids that share corners with five SeO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.55 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 NdO6 pentagonal pyramids. There is two shorter (1.65 Å) and two longer (1.70 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NdO6 pentagonal pyramids. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Nd, and one Se atom. In the second O site, O is bonded in a distorted linear geometry to one Rb, one Nd, and one Se atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Nd, and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent Rb and one O atom. The O–O bond length is 1.24 Å. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Rb and one O atom.

36 MATERIALS SCIENCE↗