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At least 793 records · Page 44
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DOE OSTI2020

Materials Data on KCa2Mg2V3O12 by Materials Project

Ca2KMg2V3O12 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.62 Å) and four longer (2.69 Å) K–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.69 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.74 Å) and two longer (1.77 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Ca2+, one Mg2+, and one V5+ atom to form a mixture of distorted edge and corner-sharing OKCaMgV trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(USe3)2 by Materials Project

K(USe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.44 Å) K–Se bond lengths. U+5.50+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–2.95 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+5.50+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U+5.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent U+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiCO4F by Materials Project

CaCBiO4F crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Ca–O bond lengths. There are two shorter (2.31 Å) and two longer (2.40 Å) Ca–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.33 Å) C–O bond length. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa3Li12(GeO4)4 by Materials Project

CsNa3Li12(GeO4)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.01 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.57 Å) and four longer (2.84 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.83 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing ONa2Li3Ge octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+, one Na1+, three Li1+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa4Si8H16O28F by Materials Project

NaCa4Si8H16O28F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.67 Å) and four longer (2.97 Å) Na–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. The Ca–F bond length is 2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.56 Å. The Ca–F bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded to two Ca2+, one Si4+, and one H1+ atom to form distorted edge-sharing OCa2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+, one Ca2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Si4+, and one H1+ atom. F1- is bonded in a square co-planar geometry to four Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2NiO4 by Materials Project

Nd2NiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd4Ni2 octahedra, corners with four equivalent ONd4 tetrahedra, edges with two ONd4Ni2 octahedra, and edges with four equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–70°. In the third O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni2+ atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent ONd4Ni2 octahedra, corners with twelve equivalent ONd4 tetrahedra, edges with two equivalent ONd4Ni2 octahedra, edges with two equivalent ONd4 tetrahedra, and faces with four equivalent ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Fe2O5 by Materials Project

Ca2Fe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa4Fe2 octahedra that share corners with eight equivalent OCa2Fe2 tetrahedra, edges with two equivalent OCa4Fe2 octahedra, and edges with two equivalent OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with four equivalent OCa4Fe2 octahedra, corners with four equivalent OCa2Fe2 tetrahedra, and an edgeedge with one OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 8–72°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Zr5O16 by Materials Project

Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ce–O bond lengths are 2.36 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.59 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.30 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the second O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stochastic evaluation of fourth-order many-body perturbation energies

A scalable, stochastic algorithm evaluating the fourth-order many-body perturbation (MP4) correction to energy is proposed. Three hundred Goldstone diagrams representing the MP4 correction are computer generated and then converted into algebraic formulas expressed in terms of Green’s functions in real space and imaginary time. They are evaluated by the direct (i.e., non-Markov, non-Metropolis) Monte Carlo (MC) integration accelerated by the redundant-walker and control-variate algorithms. The resulting MC-MP4 method is efficiently parallelized and is shown to display O(n 5.3 ) size-dependence of cost, which is nearly two ranks lower than the O(n 7 ) dependence of the deterministic MP4 algorithm. Furthermore, it evaluates the MP4/aug-cc-pVDZ energy for benzene, naphthalene, phenanthrene, and corannulene with the statistical uncertainty of 10 mE h (1.1% of the total basis-set correlation energy), 38 mE h (2.6%), 110 mE h (5.5%), and 280 mE h (9.0%), respectively, after about 10 9 MC steps.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Materials Data on K2Mo8O13 by Materials Project

K2Mo8O13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All K–O bond lengths are 3.15 Å. There are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.30 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and edges with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.06 Å) and four longer (2.16 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Mo–O bond lengths. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MoO5 square pyramids, and edges with seven MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mo3+ atoms to form edge-sharing OMo6 octahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr6O14 by Materials Project

CeZr6O14 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.49 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.43 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form OCe2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OCeZr3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSm2Ti2NbO10 by Materials Project

CsSm2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.34 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–3.05 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.87–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.36 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sm3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYb(Mo3Se4)4 by Materials Project

YbLa(Mo3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.89–3.17 Å. La3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.92–3.17 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.79 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.81 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.78 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one La3+ and three Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Integrating environmental understanding into freshwater floatovoltaic deployment using an effects hierarchy and decision trees

Abstract In an era of looming land scarcity and environmental degradation, the development of low carbon energy systems without adverse impacts on land and land-based resources is a global challenge. ‘Floatovoltaic’ energy systems—comprising floating photovoltaic (PV) panels over water—are an appealing source of low carbon energy as they spare land for other uses and attain greater electricity outputs compared to land-based systems. However, to date little is understood of the impacts of floatovoltaics on the hosting water body. Anticipating changes to water body processes, properties and services owing to floatovoltaic deployment represents a critical knowledge gap that may result in poor societal choices and water body governance. Here, we developed a theoretically-derived hierarchical effects framework for the assessment of floatovoltaic impacts on freshwater water bodies, emphasising ecological interactions. We describe how the presence of floatovoltaic systems may dramatically alter the air-water interface, with subsequent implications for surface meteorology, air-water fluxes and physical, chemical and biological properties of the recipient water body. We apply knowledge from this framework to delineate three response typologies—‘ magnitude’ , those for which the direction and magnitude of effect can be predicted; ‘ direction’ , those for which only the direction of effect can be predicted; and ‘ uncertain’ , those for which the response cannot be predicted—characterised by the relative importance of levels in the effects hierarchy. Illustrative decision trees are developed for an example water body response within each typology, specifically, evaporative water loss, cyanobacterial biomass, and phosphorus release from bed sediments, and implications for ecosystem services, including climate regulation, are discussed. Finally, the potential to use the new understanding of likely ecosystem perturbations to direct floatovoltaic design innovations and identify future research priorities is outlined, showcasing how inter-sectoral collaboration and environmental science can inform and optimise this low carbon, land-sparing renewable energy for ecosystem gains.

Environmental Sciences & Ecology↗
DOE OSTI2020

Materials Data on BaSm5Al3Si9N20O by Materials Project

BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.11–3.26 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Ba–O bond lengths. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.35–2.53 Å. The Sm–O bond length is 2.36 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.47–2.79 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.59 Å. The Sm–O bond length is 2.37 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.44–2.85 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.67 Å. The Sm–O bond length is 2.37 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Al–N bond distances ranging from 1.84–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Al–N bond distances ranging from 1.83–1.94 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–N bond distances ranging from 1.72–1.96 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.73–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–N bond distances ranging from 1.73–1.92 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–N bond distances ranging from 1.71–1.94 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–N bond distances ranging from 1.72–1.95 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Si–N bond distances ranging from 1.73–1.94 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to one Sm3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NSmAlSi2 tetrahedra. In the eighth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the ninth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sm3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSmAl2Si tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one Sm3+, two Al3+, and one Si4+ atom to form corner-sharing NSmAl2Si tetrahedra. In the eighteenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the nineteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with six NSm2AlSi tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Ni3S4)2 by Materials Project

Eu(Ni3S4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.77–3.06 Å. There are six inequivalent Ni+2.17+ sites. In the first Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. In the second Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. In the third Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. In the fourth Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. In the fifth Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. In the sixth Ni+2.17+ site, Ni+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.21–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Eu3+ and four Ni+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Eu3+ and four Ni+2.17+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Eu3+ and three Ni+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu3+ and four Ni+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu3+ and four Ni+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Eu3+ and four Ni+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd2Ti2NbO10 by Materials Project

CsNd2Ti2NbO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.36 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.09 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.53–2.96 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.88–2.03 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.71–2.03 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Nd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Nd3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗