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DOE OSTI2020

Materials Data on H18RuC6S3N3ClO3 by Materials Project

(CH3)6RuN3S3O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules and two RuN3S3O3Cl clusters. In each RuN3S3O3Cl cluster, Ru4+ is bonded in an octahedral geometry to two N3-, three S2-, and one Cl1- atom. Both Ru–N bond lengths are 2.17 Å. There are two shorter (2.30 Å) and one longer (2.31 Å) Ru–S bond lengths. The Ru–Cl bond length is 2.46 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. The N–N bond length is 1.19 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.18 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Ru4+ and one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Ru4+ and one O2- atom. The S–O bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10(CF2)3 by Materials Project

C3SbH10SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C3SbH10 clusters and eight SbF6 clusters. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScC3(N3F2)3 by Materials Project

ScF6ScC6(N3F)6 is alpha Po structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ScC6(N3F)6 clusters and four ScF6 clusters. In each ScC6(N3F)6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.70 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted linear geometry to one Sc3+ and one N1- atom. In each ScF6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.07 Å. F1- is bonded in a distorted single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the sixth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be3Bi(RhO2)9 by Materials Project

Be3Bi(RhO2)9 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.55 Å. There are three inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Rh–O bond distances ranging from 2.04–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.03–2.12 Å. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Rh–O bond distances ranging from 2.04–2.13 Å. Bi3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to three Rh3+ and one Bi3+ atom to form distorted corner-sharing OBiRh3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgC2 by Materials Project

CsAgC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Cs–C bond lengths are 3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight C1- atoms. All Cs–C bond lengths are 3.54 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two C1- atoms. Both Ag–C bond lengths are 2.04 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two C1- atoms. Both Ag–C bond lengths are 2.04 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å. In the second C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. The C–C bond length is 1.25 Å. In the third C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom. In the fourth C1- site, C1- is bonded in a distorted linear geometry to four Cs1+, one Ag1+, and one C1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.99 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.21 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.65 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.98 Å. There are one shorter (2.71 Å) and two longer (2.72 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are a spread of Li–Br bond distances ranging from 2.56–3.03 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are one shorter (2.74 Å) and two longer (2.84 Å) Li–Br bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are two shorter (2.70 Å) and one longer (2.79 Å) Li–Br bond lengths. In the fifth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.93 Å. There are two shorter (2.79 Å) and one longer (2.96 Å) Li–Br bond lengths. N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with six equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the second Br1- site, Br1- is bonded to six Li1+ atoms to form BrLi6 octahedra that share corners with six equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Low Tridymite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.75 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.76 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.77 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.75 Å. In the eighth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.75 Å. In the ninth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.78 Å. In the tenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.76 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.76 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.78 Å. There are twenty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8RuN3Cl5O by Materials Project

RuNOCl5(NH4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four RuNOCl5 clusters. In each RuNOCl5 cluster, Ru2+ is bonded in an octahedral geometry to one N1- and five Cl1- atoms. The Ru–N bond length is 1.74 Å. There are a spread of Ru–Cl bond distances ranging from 2.38–2.42 Å. N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N1- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuN3Cl5O by Materials Project

RuNOCl5N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules and four RuNOCl5 clusters. In each RuNOCl5 cluster, Ru4+ is bonded in an octahedral geometry to one N1+ and five Cl1- atoms. The Ru–N bond length is 1.79 Å. There are a spread of Ru–Cl bond distances ranging from 2.31–2.34 Å. N1+ is bonded in a linear geometry to one Ru4+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N1+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNaSiO3 by Materials Project

CsNaSiO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (3.39 Å) and three longer (3.47 Å) Cs–O bond lengths. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, two equivalent Na1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiC by Materials Project

SiC is Moissanite-6H-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the fifth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.90 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fifth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs9AlO4 by Materials Project

Cs9AlO4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 3.12 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs–Cs bond lengths are 5.18 Å. In the third Cs site, Cs is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.89 Å. In the fourth Cs site, Cs is bonded in an L-shaped geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.99 Å. Al is bonded in a tetrahedral geometry to four equivalent O atoms. All Al–O bond lengths are 1.82 Å. O is bonded in a distorted single-bond geometry to five Cs and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4I6O by Materials Project

Sm4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sm–O bond length is 2.26 Å. There are a spread of Sm–I bond distances ranging from 3.24–3.55 Å. In the second Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and nine I1- atoms. The Sm–O bond length is 2.41 Å. There are a spread of Sm–I bond distances ranging from 3.44–3.97 Å. O2- is bonded in a trigonal pyramidal geometry to four Sm2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsXe(O2F3)2 by Materials Project

XeOF4OsO3F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one OsO3F2 cluster and two XeOF4 clusters. In the OsO3F2 cluster, Os is bonded in a 6-coordinate geometry to three O and three F atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.96–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the third O site, O is bonded in a single-bond geometry to one Os atom. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Os atoms. In the second F site, F is bonded in a single-bond geometry to one Os atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaS4O by Materials Project

BaS4O crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two BaS4O ribbons oriented in the (0, 1, 0) direction. Ba2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both Ba–O bond lengths are 2.57 Å. There are four inequivalent S sites. In the first S site, S is bonded in a distorted water-like geometry to one S and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 2.56 Å. In the second S site, S is bonded in a distorted water-like geometry to one S and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 2.55 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.12 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent S atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent S atoms.

36 MATERIALS SCIENCE↗