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DOE OSTI2020

Materials Data on Y2(AlNi)5 by Materials Project

Y2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.12 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.30 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.14 Å. There are a spread of Y–Al bond distances ranging from 3.10–3.32 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Y–Ni bond distances ranging from 3.05–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.08–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Y–Ni bond distances ranging from 3.07–3.13 Å. There are a spread of Y–Al bond distances ranging from 3.11–3.32 Å. In the fifth Y site, Y is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.76–3.33 Å. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.78–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.51 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.43–2.45 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.49 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Ni–Al bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.45–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Al bond distances ranging from 2.41–2.46 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.46–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Y and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.47–2.51 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ni–Al bond lengths. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.57–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Y, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.55–2.63 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Y and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Y and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Y and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Y and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(AlNi)5 by Materials Project

Er2(NiAl)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.08 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.27 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to eight Ni and ten Al atoms. There are a spread of Er–Ni bond distances ranging from 3.00–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.27 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ni and eleven Al atoms. There are a spread of Er–Ni bond distances ranging from 3.02–3.09 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.26 Å. In the fifth Er site, Er is bonded in a distorted hexagonal planar geometry to eight Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.75–3.29 Å. In the sixth Er site, Er is bonded in a distorted hexagonal planar geometry to ten Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.76–3.31 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.43 Å) and four longer (2.47 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are three shorter (2.39 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.50 Å. There are three shorter (2.38 Å) and one longer (2.43 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.47 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.41–2.48 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.49 Å. There are three shorter (2.39 Å) and one longer (2.44 Å) Ni–Al bond lengths. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Er, two equivalent Ni, and four Al atoms. Both Ni–Ni bond lengths are 2.48 Å. There are a spread of Ni–Al bond distances ranging from 2.38–2.43 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.46 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are a spread of Ni–Al bond distances ranging from 2.44–2.47 Å. In the thirteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.54–2.60 Å. In the fourteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.60 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Er, four Ni, and four Al atoms. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Er and four Ni atoms. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er and four Ni atoms. In the tenth Al site, Al is bonded in a 4-coordinate geometry to two Er and four Ni atoms. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the thirteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and six Ni atoms. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Er and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of substrate orientation on CdS homoepitaxy by molecular dynamics

CdS homoepitaxy growth was performed by molecular dynamics using different substrate orientations and structures in order to analyze the CdS crystallinity. As anticipated from thermodynamics of homoepitaxy, highly crystalline films with only point defects were obtained on substrates with rectangular surface geometries, including View the MathML source[112¯] zinc blende (ZB), [101¯0] wurtzite (WZ), [112¯0] WZ, [110][110] ZB, [010][010] ZB, and View the MathML source[1101110] ZB. In contrast, films grown on substrates with hexagonal surface geometries, corresponding to the [0001][0001] WZ and [111][111] ZB growth directions, showed structures with a large number of defects including; anti-sites, vacancies, stacking faults, twinning, and polytypism. WZ and ZB transitions and grain boundaries are identified using a lattice identification algorithm and represented graphically in a structural map. A dislocation analysis was performed to detect, identify, and quantify linear defects within the atomistic data. Systematic simulations using different temperatures, deposition rates, and substrate polarities were perform to analyze the trends of dislocation densities on [0001][0001] WZ direction and showed persistent polytypism. As a result, the polytypism observed in the films grown on the substrates with hexagonal surface geometry is attributed to the similar formation energies of the WZ and ZB phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9Br)3 by Materials Project

Bi19S27Br3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.94 Å. Both Bi–Br bond lengths are 3.54 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.96 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–Br bond lengths are 3.54 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.95 Å. There are one shorter (3.52 Å) and one longer (3.57 Å) Bi–Br bond lengths. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the tenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the thirteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.52 Å) and one longer (3.54 Å) Bi–Br bond lengths. In the fourteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the fifteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.54 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the sixteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.92 Å. There are one shorter (3.54 Å) and one longer (3.56 Å) Bi–Br bond lengths. In the seventeenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.51 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the eighteenth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five S2- and two Br1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.52 Å) and one longer (3.55 Å) Bi–Br bond lengths. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.92 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.87–2.94 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.56 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.14 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.48 Å. In the thirty-first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.15 Å. In the thirty-second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.55 Å. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.47 Å. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-ninth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirtieth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with four SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-third S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi4 tetrahedra and an edgeedge with one SBi5 square pyramid. In the thirty-seventh S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra, and edges with two SBi4 tetrahedra. In the thirty-eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with two SBi5 square pyramids, corners with four SBi4 tetrahedra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe2(SeI3)2 by Materials Project

NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 1-coordinate geometry to one Nb2+ and two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ti6S3(ClO5)3 by Materials Project

La5Ti6S3Cl3O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two equivalent S2-, six O2-, and two equivalent Cl1- atoms. Both La–S bond lengths are 3.21 Å. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. Both La–Cl bond lengths are 2.84 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (2.58 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.59 Å) and four longer (2.61 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to three S2-, six O2-, and one Cl1- atom. There are two shorter (2.80 Å) and one longer (3.12 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. The La–Cl bond length is 3.26 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to one S2-, six O2-, and one Cl1- atom. The La–S bond length is 2.86 Å. There are a spread of La–O bond distances ranging from 2.46–2.73 Å. The La–Cl bond length is 2.91 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There is three shorter (1.86 Å) and two longer (2.05 Å) Ti–O bond length. The Ti–Cl bond length is 2.69 Å. In the second Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. The Ti–S bond length is 2.42 Å. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Ti–S bond length is 2.35 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. The Ti–Cl bond length is 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two La3+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLa2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one La3+ and one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two La3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3P by Materials Project

Hg3P crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Hg3P sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a distorted hexagonal planar geometry to four equivalent Hg1+ and two equivalent P3- atoms. There are two shorter (2.96 Å) and two longer (3.02 Å) Hg–Hg bond lengths. Both Hg–P bond lengths are 2.99 Å. P3- is bonded in a hexagonal planar geometry to six equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.14–3.16 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are three shorter (3.14 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. All Mg–Mg bond lengths are 3.15 Å. All Mg–Zn bond lengths are 2.72 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Zn bond distances ranging from 3.13–3.15 Å. In the fifth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg and six Zn atoms. The Mg–Mg bond length is 3.15 Å. All Mg–Zn bond lengths are 2.73 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and nine Zn atoms. There are seven shorter (3.14 Å) and two longer (3.15 Å) Mg–Zn bond lengths. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.80 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.58 Å. In the third Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. Both Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded to eight Mg and four equivalent Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.78 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to eight Mg and four Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnMg8Zn4 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.79 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Sn2N2O by Materials Project

Sn2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Sn–N bond distances ranging from 1.92–2.14 Å. There are a spread of Sn–O bond distances ranging from 1.91–2.16 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.09 Å) and one longer (2.39 Å) Sn–N bond lengths. There is one shorter (1.42 Å) and one longer (2.40 Å) Sn–O bond length. In the third Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to three N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.99–2.66 Å. The Sn–O bond length is 2.61 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to four N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 1.62–2.16 Å. The Sn–O bond length is 2.48 Å. In the fifth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.08–2.39 Å. There are one shorter (2.05 Å) and one longer (2.19 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Sn–N bond lengths. There are one shorter (2.12 Å) and one longer (2.21 Å) Sn–O bond lengths. In the seventh Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sn–N bond distances ranging from 1.82–2.32 Å. In the eighth Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 1.95–2.58 Å. There is one shorter (1.87 Å) and one longer (2.04 Å) Sn–O bond length. In the ninth Sn4+ site, Sn4+ is bonded in a 2-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 2.17–2.60 Å. There are one shorter (2.20 Å) and one longer (2.49 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.10–2.41 Å. The Sn–O bond length is 2.12 Å. In the eleventh Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 1.88–2.33 Å. There are one shorter (2.32 Å) and one longer (2.66 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Sn–N bond distances ranging from 2.01–2.44 Å. The Sn–O bond length is 2.40 Å. In the thirteenth Sn4+ site, Sn4+ is bonded in a distorted hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Sn–N bond distances ranging from 1.97–2.28 Å. There are one shorter (2.07 Å) and one longer (2.29 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to three N3- and three O2- atoms. There are a spread of Sn–N bond distances ranging from 2.13–2.61 Å. There are a spread of Sn–O bond distances ranging from 2.30–2.55 Å. In the fifteenth Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sn–N bond distances ranging from 1.67–2.39 Å. In the sixteenth Sn4+ site, Sn4+ is bonded in a distorted single-bond geometry to four N3- atoms. There are a spread of Sn–N bond distances ranging from 1.58–2.34 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Sn4+, two N3-, and one O2- atom. There are one shorter (2.05 Å) and one longer (2.41 Å) N–N bond lengths. The N–O bond length is 1.82 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Sn4+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Sn4+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.20 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Sn4+ and one N3- atom. The N–N bond length is 2.45 Å. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.88 Å. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.37 Å. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to four Sn4+ and two O2- atoms. There are one shorter (2.73 Å) and one longer (2.89 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ and one O2- atom. The N–O bond length is 2.59 Å. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+, one N3-, and two O2- atoms. There are one shorter (2.35 Å) and one longer (2.72 Å) N–O bond lengths. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Sn4+, two N3-, and one O2- atom. The N–O bond length is 2.29 Å. In the fourteenth N3- site, N3- is bonded in a 7-coordinate geometry to three Sn4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.33–2.73 Å. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Sn4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+ and one O2- atom. The O–O bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sn4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and one N3- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Sn4+ and two N3- atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three Sn4+ and four N3- atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sn4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Sn4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu5Sn by Materials Project

UCu5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Sn atoms. There are six shorter (3.01 Å) and six longer (3.32 Å) U–Cu bond lengths. All U–Sn bond lengths are 3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form distorted CuU3Cu9 cuboctahedra that share corners with fifteen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu9 cuboctahedra, and faces with twenty-one CuU3Cu7Sn2 cuboctahedra. There are six shorter (2.53 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three U, seven Cu, and two equivalent Sn atoms to form CuU3Cu7Sn2 cuboctahedra that share corners with seventeen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu7Sn2 cuboctahedra, and faces with fifteen CuU3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.55 Å. Both Cu–Sn bond lengths are 2.80 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.60 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuU3Cu9 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. All Sn–U bond lengths are 3.35 Å. There are a spread of Sn–Cu bond distances ranging from 2.60–2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Al6Pd3Pt by Materials Project

U2PtPd3Al6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to one Pt and five Pd atoms. The U–Pt bond length is 3.09 Å. There are two shorter (3.09 Å) and three longer (3.10 Å) U–Pd bond lengths. In the second U site, U is bonded in a distorted hexagonal planar geometry to two equivalent Pt and four Pd atoms. Both U–Pt bond lengths are 3.10 Å. There are one shorter (3.10 Å) and three longer (3.11 Å) U–Pd bond lengths. Pt is bonded in a 12-coordinate geometry to three U and six Al atoms. All Pt–Al bond lengths are 2.62 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. All Pd–Al bond lengths are 2.62 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. There are two shorter (2.61 Å) and four longer (2.63 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three U and six Al atoms. There are four shorter (2.62 Å) and two longer (2.63 Å) Pd–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pt and two equivalent Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pt and two equivalent Pd atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2BrO5 by Materials Project

NaH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to two equivalent H and six O atoms. Both Na–H bond lengths are 2.41 Å. There are four shorter (2.31 Å) and two longer (2.45 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.67 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Na, one H, and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Br atom. The O–Br bond length is 1.68 Å. In the third O site, O is bonded in a water-like geometry to one Na and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Br atom. The O–Br bond length is 2.02 Å. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one O, and one Br atom. The O–Br bond length is 2.36 Å. Br is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4UC3O11 by Materials Project

Na4UC3O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first 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 2.35–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the third 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 2.47–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the eighth 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 2.35–2.96 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.44–2.55 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.44 Å. In the second U6+ site, U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.44 Å. There are six 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 1.27–1.32 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 1.27–1.32 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 1.27–1.32 Å. In the fourth 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 1.27–1.32 Å. In the fifth 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 1.27–1.32 Å. In the sixth 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 1.27–1.32 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ 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 to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the twentieth O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the twenty-first O2- site, O2- is bonded to three Na1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing ONa3C tetrahedra. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SnS5 by Materials Project

Ca3SnS5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.38 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.74–3.18 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with two equivalent CaS6 pentagonal pyramids, corners with four SnS4 tetrahedra, and faces with two equivalent CaS6 pentagonal pyramids. There are a spread of Ca–S bond distances ranging from 2.75–3.14 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.37 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.81–3.03 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.36–2.38 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 pentagonal pyramids. There are one shorter (2.35 Å) and three longer (2.37 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three CaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.45 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn tetrahedra that share corners with six SCa6 octahedra, corners with three SCa3Sn tetrahedra, and corners with three SCa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 19–64°. In the second S2- site, S2- is bonded to six Ca2+ atoms to form SCa6 octahedra that share corners with three equivalent SCa3Sn tetrahedra, corners with three SCa3Sn trigonal pyramids, edges with three SCa3Sn tetrahedra, and a faceface with one SCa6 octahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.65 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the seventh S2- site, S2- is bonded to six Ca2+ atoms to form distorted SCa6 octahedra that share corners with six SCa3Sn tetrahedra, a faceface with one SCa6 octahedra, and faces with three SCa3Sn trigonal pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Ca2+ atoms. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the tenth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two equivalent SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the eleventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn trigonal pyramids that share a cornercorner with one SCa6 octahedra, corners with three SCa3Sn tetrahedra, corners with four equivalent SCa3Sn trigonal pyramids, and a faceface with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the twelfth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share a cornercorner with one SCa6 octahedra, corners with five SCa3Sn tetrahedra, corners with two SCa3Sn trigonal pyramids, and an edgeedge with one SCa6 octahedra. The corner-sharing octahedral tilt angles are 65°.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Nb3Se10Br3 by Materials Project

Nb3Se10Br3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Nb3Se10Br3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.73 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Nb–Br bond lengths. In the third Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.74 Å. There are one shorter (2.72 Å) and one longer (2.75 Å) Nb–Br bond lengths. In the fourth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.58–2.74 Å. There are one shorter (2.73 Å) and one longer (2.76 Å) Nb–Br bond lengths. In the fifth Nb5+ site, Nb5+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.20- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.72 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to six Se+1.20- and two Br1- atoms. There are a spread of Nb–Se bond distances ranging from 2.59–2.73 Å. There are one shorter (2.73 Å) and one longer (2.75 Å) Nb–Br bond lengths. There are twenty inequivalent Se+1.20- sites. In the first Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fifth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ and one Se+1.20- atom. The Se–Se bond length is 2.38 Å. In the seventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the ninth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the tenth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+ atoms. In the eleventh Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the twelfth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the thirteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourteenth Se+1.20- site, Se+1.20- is bonded in a 3-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Br bond length is 3.10 Å. In the fifteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the sixteenth Se+1.20- site, Se+1.20- is bonded in a 4-coordinate geometry to two Nb5+, one Se+1.20-, and one Br1- atom. The Se–Br bond length is 3.28 Å. In the seventeenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the eighteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the nineteenth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the twentieth Se+1.20- site, Se+1.20- is bonded in a 2-coordinate geometry to two Nb5+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Nb5+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se+1.20- atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se+1.20- atom. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Nb5+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.79 Å) and one longer (1.94 Å) Zr–N bond length. There are one shorter (2.21 Å) and one longer (2.30 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, one N3-, and four O2- atoms. The Zr–Zr bond length is 2.24 Å. The Zr–N bond length is 1.88 Å. There are a spread of Zr–O bond distances ranging from 1.84–2.56 Å. In the third Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.59–1.92 Å. There are one shorter (2.09 Å) and one longer (2.45 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances ranging from 2.12–2.53 Å. There are a spread of Zr–O bond distances ranging from 2.38–2.64 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.06–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.63–2.29 Å. The Zr–O bond length is 2.36 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, one N3-, and three O2- atoms. The Zr–Zr bond length is 2.34 Å. The Zr–N bond length is 1.96 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.46 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.95–2.42 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, six N3-, and two O2- atoms. The Zr–Zr bond length is 2.19 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.67 Å. There are one shorter (2.42 Å) and one longer (2.69 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.89–2.16 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.03–2.28 Å. The Zr–O bond length is 2.44 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.46 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.11 Å) and one longer (2.23 Å) Zr–N bond lengths. There is one shorter (1.51 Å) and one longer (2.46 Å) Zr–O bond length. In the fourteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.76–2.41 Å. There is one shorter (1.58 Å) and one longer (2.10 Å) Zr–O bond length. In the fifteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, six N3-, and one O2- atom. The Zr–Zr bond length is 2.16 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.61 Å. The Zr–O bond length is 2.45 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+ and five N3- atoms. There are a spread of Zr–N bond distances ranging from 1.85–2.71 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.41 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.32 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.73 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–N bond length is 2.45 Å. The N–O bond length is 2.25 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.19 Å. In the sixth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.46 Å. The N–O bond length is 2.36 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.24 Å. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.29 Å) and one longer (2.42 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.34 Å. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.53 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The O–O bond length is 2.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SiP3 by Materials Project

Li5SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.82 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the fifth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the sixth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.81 Å. There are a spread of Li–P bond distances ranging from 2.51–2.60 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.51–2.59 Å. In the tenth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are two shorter (2.18 Å) and one longer (2.19 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are a spread of Si–P bond distances ranging from 2.17–2.19 Å. There are six inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the second P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the fourth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the fifth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the sixth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4(B5Ir4)3 by Materials Project

Zr4(Ir4B5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.58–2.66 Å. In the second Zr2+ site, Zr2+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are a spread of Zr–B bond distances ranging from 2.56–2.67 Å. There are six inequivalent Ir+3.08+ sites. In the first Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.41 Å. In the second Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the third Ir+3.08+ site, Ir+3.08+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. In the fourth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.15–2.40 Å. In the fifth Ir+3.08+ site, Ir+3.08+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.43 Å. In the sixth Ir+3.08+ site, Ir+3.08+ is bonded to five B3- atoms to form a mixture of distorted edge and corner-sharing IrB5 trigonal bipyramids. There are a spread of Ir–B bond distances ranging from 2.16–2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 6-coordinate geometry to six Ir+3.08+ atoms. In the third B3- site, B3- is bonded in a body-centered cubic geometry to six Ir+3.08+ and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.19 Å) and one longer (2.27 Å) B–B bond lengths. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.20 Å) and one longer (2.26 Å) B–B bond lengths. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to three Zr2+, four Ir+3.08+, and two equivalent B3- atoms. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. Both B–B bond lengths are 2.22 Å. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four Ir+3.08+, and two equivalent B3- atoms. There are one shorter (2.16 Å) and one longer (2.32 Å) B–B bond lengths.

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