Search NASA⌕ Search

SEARCH · Search NASA

Results for “hexagonal geometry”

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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2WO8 by Materials Project

Cs2WO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.52 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.66 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the third O site, O is bonded in a 5-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2 by Materials Project

Pr3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a square co-planar geometry to four equivalent Si atoms. All Pr–Si bond lengths are 3.20 Å. In the second Pr site, Pr is bonded in a distorted hexagonal planar geometry to six equivalent Si atoms. There are four shorter (3.18 Å) and two longer (3.22 Å) Pr–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2WO12 by Materials Project

Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one W, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and two O atoms. The O–O bond length is 1.38 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2MoO8 by Materials Project

Rb2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.32 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.48 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Mo–O bond distances ranging from 1.99–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Rb, one Mo, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to three Rb, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3LiPb4 by Materials Project

Rb3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a bent 150 degrees geometry to two equivalent Pb atoms. Both Rb–Pb bond lengths are 3.87 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Rb–Pb bond distances ranging from 3.71–4.23 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.10 Å) and four longer (3.16 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to four equivalent Rb and two equivalent Li atoms. In the second Pb site, Pb is bonded in a 3-coordinate geometry to four Rb and one Li atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si5Ru2Rh by Materials Project

U2Ru2RhSi5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.99–3.28 Å. Ru+2.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.36–2.48 Å. Rh3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.62 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, one Ru+2.50+, two equivalent Rh3+, and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent U6+ and four equivalent Ru+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U6+, two equivalent Ru+2.50+, one Rh3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U6+, two equivalent Ru+2.50+, one Rh3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4UC3O11 by Materials Project

Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO12 by Materials Project

Na2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom. The O–O bond length is 1.52 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one W, and one O atom. The O–O bond length is 1.51 Å. In the eighth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the ninth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the tenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Na, one W, and one O atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one W, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2O3 by Materials Project

Mn2O3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Mn–O bond distances ranging from 1.95–2.45 Å. In the fourth Mn3+ site, Mn3+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.52 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the sixth Mn3+ site, Mn3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.38 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–65°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–73°. There are a spread of Mn–O bond distances ranging from 1.93–2.20 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.93 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–64°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the eighth O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Si4SnS28 by Materials Project

La12SnSi4S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.62–3.47 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.77–3.37 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (1.92 Å) and one longer (2.60 Å) La–S bond lengths. In the fourth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.77–2.71 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.28–3.31 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.56–2.91 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.74–3.09 Å. In the eighth La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.47–3.21 Å. In the ninth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 1.91–2.88 Å. In the tenth La3+ site, La3+ is bonded in a distorted single-bond geometry to three S2- atoms. There are a spread of La–S bond distances ranging from 2.05–3.47 Å. In the eleventh La3+ site, La3+ is bonded in a 1-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.44–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of La–S bond distances ranging from 2.14–3.05 Å. Sn4+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.72 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.17–2.64 Å. In the second Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.07–2.63 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 1.98–2.18 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.00–2.14 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Si4+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Si4+ and two S2- atoms. There are one shorter (2.01 Å) and one longer (2.33 Å) S–S bond lengths. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one La3+, one Si4+, and one S2- atom. The S–S bond length is 2.01 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+, one Si4+, and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two La3+ and two S2- atoms. There are one shorter (2.35 Å) and one longer (2.56 Å) S–S bond lengths. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to two La3+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a single-bond geometry to one La3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one Sn4+ atom. In the fourteenth S2- site, S2- is bonded in a distorted single-bond geometry to three La3+ and one S2- atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and one Sn4+ atom. In the sixteenth S2- site, S2- is bonded in a single-bond geometry to one La3+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+, one Si4+, and one S2- atom. The S–S bond length is 2.36 Å. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two S2- atoms. The S–S bond length is 2.22 Å. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to two La3+, one Si4+, and one S2- atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted single-bond geometry to one La3+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one S2- atom. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to two La3+, one Si4+, and two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si2 by Materials Project

Ce3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a square co-planar geometry to four equivalent Si atoms. All Ce–Si bond lengths are 3.08 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Si atoms. There are two shorter (3.05 Å) and four longer (3.10 Å) Ce–Si bond lengths. Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MoO8 by Materials Project

Cs2MoO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.58 Å. In the second Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.39 Å. Mo is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are four shorter (2.00 Å) and four longer (2.01 Å) Mo–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. The O–O bond length is 1.49 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one Mo, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Cs, one Mo, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one Mo, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4UC3O11 by Materials Project

Rb4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.38 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.45 Å) U–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NaZn(PO3)3 by Materials Project

NaZn(PO3)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.39 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two ZnO6 octahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Na–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Zn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two ZnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaC2O3 by Materials Project

Na2CaCO3C crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four methane molecules and two Na2CaCO3 sheets oriented in the (0, 0, 1) direction. In each Na2CaCO3 sheet, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. Ca2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.59 Å. C1+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Ca2+, and one C1+ atom to form distorted corner-sharing ONa2Ca2C trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd(NO3)4 by Materials Project

CaCd(NO3)4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.54 Å. Cd2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.65 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Cd2+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cd2+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiPb4 by Materials Project

Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMg2Ni9 by Materials Project

NdMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.81 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Nd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.82 Å) and twelve longer (3.16 Å) Nd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Nd, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiNd2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.46 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and nine Ni atoms. All Ni–Ni bond lengths are 2.82 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiNd2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiNd2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗