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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Plutonium oxide melt structure and covalency

Advances in nuclear power reactors include the use of mixed oxide fuel, containing uranium and plutonium oxides. The high-temperature behaviour and structure of PuO 2-x above 1,800 K remain largely unexplored, and these conditions must be considered for reactor design and planning for the mitigation of severe accidents. Here, in this study, we measure the atomic structure of PuO 2-x through the melting transition up to 3,000 +/- 50 K using X-ray scattering of aerodynamically levitated and laser-beam-heated samples, with O/Pu ranging from 1.57 to 1.76. Liquid structural models consistent with the X-ray data are developed using machine-learned interatomic potentials and density functional theory. Molten PuO 1.76 contains some degree of covalent Pu-O bonding, signalled by the degeneracy of Pu 5f and O 2p orbitals. The liquid is isomorphous with molten CeO 1.75 , demonstrating the latter as a non-radioactive, non-toxic, structural surrogate when differences in the oxidation potentials of Pu and Ce are accounted for. These characterizations provide essential constraints for modelling pertinent to reactor safety design. The molten structure of plutonium oxide-a component of mixed oxide nuclear fuels-is measured, showing some degree of covalent bonding. Its atomic structure is similar to that of cerium oxide, which could be a non-radioactive structural surrogate.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Na2LiS2 by Materials Project

Na2LiS2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2LiS2 cluster. Na1+ is bonded in a single-bond geometry to one S+1.50- atom. The Na–S bond length is 2.47 Å. Li1+ is bonded in a linear geometry to two equivalent S+1.50- atoms. Both Li–S bond lengths are 2.28 Å. S+1.50- is bonded in a linear geometry to one Na1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiS2 by Materials Project

Rb2LiS2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2LiS2 cluster. Rb1+ is bonded in a single-bond geometry to one S+1.50- atom. The Rb–S bond length is 2.91 Å. Li1+ is bonded in a linear geometry to two equivalent S+1.50- atoms. Both Li–S bond lengths are 2.30 Å. S+1.50- is bonded in a linear geometry to one Rb1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiTe2 by Materials Project

K2LiTe2 is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2LiTe2 cluster. K1+ is bonded in a single-bond geometry to one Te+1.50- atom. The K–Te bond length is 3.07 Å. Li1+ is bonded in a linear geometry to two equivalent Te+1.50- atoms. Both Li–Te bond lengths are 2.60 Å. Te+1.50- is bonded in a linear geometry to one K1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH14(SeO5)2 by Materials Project

(UH3(SeO5)2)2(H2)11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules; four molecular hydrogen molecules; and one UH3(SeO5)2 sheet oriented in the (1, 0, 0) direction. In the UH3(SeO5)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra and corners with two equivalent SeO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form distorted SeO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.69–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIO12 by Materials Project

MgO12I crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of one MgO12I ribbon oriented in the (0, 0, 1) direction. Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one IO6 octahedra and an edgeedge with one IO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mg–O bond distances ranging from 1.94–2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.92 Å. In the third O site, O is bonded in an L-shaped geometry to one Mg and one I atom. The O–I bond length is 1.86 Å. In the fourth O site, O is bonded in a water-like geometry to one Mg and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.95 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.32 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid and an edgeedge with one MgO5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHfMg6O7 by Materials Project

RbMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one RbMg6HfO7 sheet oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent O atoms. All Rb–O bond lengths are 2.91 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 square pyramids. There are one shorter (1.97 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 trigonal bipyramids. There are one shorter (2.05 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to one O atom. The Mg–O bond length is 2.04 Å. In the fourth Mg site, Mg is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.13 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are one shorter (1.89 Å) and four longer (2.11 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted corner-sharing OMg5 trigonal bipyramids. In the second O site, O is bonded to four equivalent Rb and one Hf atom to form a mixture of distorted corner and edge-sharing ORb4Hf square pyramids. In the third O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form a mixture of distorted corner and edge-sharing OMg5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH6NOF5 by Materials Project

ZrH2OF5NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrH2OF5 framework. In the ZrH2OF5 framework, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.31 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to one Zr4+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. Mn2+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaUH9(SeO6)2 by Materials Project

NaUH9(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NaUH9(SeO6)2 sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgB11H6CBr6 by Materials Project

Ag(BBr)5B5CH6BBr crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four bromoborane molecules; four B5CH6 clusters; and two Ag(BBr)5 ribbons oriented in the (1, 0, 0) direction. In each B5CH6 cluster, there are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the second B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B+0.27+ site, B+0.27+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. C4- is bonded in a 1-coordinate geometry to five B+0.27+ and one H1+ atom. The C–H bond length is 1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+0.27+ atom. In each Ag(BBr)5 ribbon, Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–3.02 Å. There are three inequivalent B+0.27+ sites. In the first B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. In the second B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.97 Å. In the third B+0.27+ site, B+0.27+ is bonded in a single-bond geometry to one Br1- atom. The B–Br bond length is 1.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one B+0.27+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ag1+ and one B+0.27+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4H6W2S2O9 by Materials Project

K4W2H6S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The K–S bond length is 3.42 Å. There are a spread of K–O bond distances ranging from 2.80–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+, two equivalent S2-, and five O2- atoms. The K–H bond length is 3.09 Å. There are one shorter (3.34 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. W6+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The W–S bond length is 2.26 Å. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. S2- is bonded in a 1-coordinate geometry to three K1+ and one W6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one W6+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH32C8S4(NO5)2 by Materials Project

CoH8(S2O5)2(N(CH3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four tetramethylammonium molecules and one CoH8(S2O5)2 sheet oriented in the (1, 0, 0) direction. In the CoH8(S2O5)2 sheet, Co2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Co–S bond lengths are 2.26 Å. Both Co–O bond lengths are 2.22 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The H–S bond length is 1.76 Å. The H–O bond length is 1.13 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one O2- atom. The H–S bond length is 2.01 Å. The H–O bond length is 1.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.66 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Pb3O3F19 by Materials Project

V4Pb3O3F19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the third V+4.75+ site, V+4.75+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.83–1.93 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si(H3C)4 by Materials Project

Si(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C4- atoms. All Si–C bond lengths are 1.89 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFe6Bi(BO3)8 by Materials Project

NdFe6Bi(BO3)8 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.41 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗