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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsHo(MoO4)2 by Materials Project

CsHo(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.55 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.50 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo by Materials Project

CsHo is alpha La-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Ho atoms to form CsCs6Ho6 cuboctahedra that share corners with eighteen equivalent CsCs6Ho6 cuboctahedra, edges with six equivalent CsCs6Ho6 cuboctahedra, edges with twelve equivalent HoCs6Ho6 cuboctahedra, faces with eight equivalent CsCs6Ho6 cuboctahedra, and faces with twelve equivalent HoCs6Ho6 cuboctahedra. All Cs–Cs bond lengths are 3.77 Å. All Cs–Ho bond lengths are 4.36 Å. Ho is bonded to six equivalent Cs and six equivalent Ho atoms to form HoCs6Ho6 cuboctahedra that share corners with eighteen equivalent HoCs6Ho6 cuboctahedra, edges with six equivalent HoCs6Ho6 cuboctahedra, edges with twelve equivalent CsCs6Ho6 cuboctahedra, faces with eight equivalent HoCs6Ho6 cuboctahedra, and faces with twelve equivalent CsCs6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(MoO4)2 by Materials Project

CsHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.41 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.74 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(NbBr3)6 by Materials Project

CsHo(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.07 Å) and six longer (4.15 Å) Cs–Br bond lengths. Ho3+ is bonded to six equivalent Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Ho–Br bond lengths are 2.84 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one HoBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.99 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(WO4)2 by Materials Project

CsHo(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.49 Å. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.35 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.85–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ho3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Ho3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ho3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo(MoO4)2 by Materials Project

CsHo(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.18 Å) and four longer (3.44 Å) Cs–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.49 Å) Ho–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to four equivalent H1+ and five equivalent O2- atoms. There are two shorter (3.03 Å) and two longer (3.25 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.25 Å. H1+ is bonded in a single-bond geometry to four equivalent Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHO by Materials Project

CsOH crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three equivalent H1+ and five equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 2.75–3.11 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.24 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.

36 MATERIALS SCIENCE↗