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DOE OSTI2020

Materials Data on NaH6C2S2N3O2 by Materials Project

NaC2N3H6S2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaC2N3H6S2O2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.75 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded to two N+2.33- and four O2- atoms to form distorted NaN2O4 octahedra that share a cornercorner with one NaN2O4 octahedra, a cornercorner with one NNa2CN tetrahedra, an edgeedge with one NaN2O4 octahedra, and a faceface with one NaN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are one shorter (2.60 Å) and one longer (2.89 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to two N+2.33- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.33- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.74 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. In the fourth C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.72 Å) and one longer (1.77 Å) C–S bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+ and one N+2.33- atom. The N–N bond length is 1.38 Å. In the second N+2.33- site, N+2.33- is bonded to two Na1+, one C4+, and one N+2.33- atom to form distorted NNa2CN tetrahedra that share corners with two NaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. The N–N bond length is 1.39 Å. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to one C4+, one N+2.33-, and one H1+ atom. The N–H bond length is 1.78 Å. In the fifth N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one N+2.33- atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- and one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two C4+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6C3S3NCl3O5 by Materials Project

C3NH6S3O5Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3NH6S3O5Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted tetrahedral geometry to one S2- and three Cl1- atoms. The C–S bond length is 2.01 Å. There are a spread of C–Cl bond distances ranging from 1.74–1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. N1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of N–S bond distances ranging from 1.74–1.77 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one C4+, one N1+, and one O2- atom. The S–O bond length is 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the third S2- site, S2- is bonded to one C4+, one N1+, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. There are five 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. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSm(C2O5)2 by Materials Project

LiSm(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.48 Å. Sm3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.52 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sm3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2(C2O5)2 by Materials Project

LiCu2(C2O5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.65 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. There are four 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 1.24–1.43 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.37 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 1.24–1.40 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 1.24–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+1.50+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu+1.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCe(C2O5)2 by Materials Project

LiCe(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.08–2.87 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd(C2O5)2 by Materials Project

LiNd(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.53 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.56 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd(C2O5)2 by Materials Project

LiGd(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.53 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa(C2O5)2 by Materials Project

LiLa(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.53 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaY(C2O5)2 by Materials Project

NaY(C2O5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 1.89–2.69 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. 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 1.29–1.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC4N2F17 by Materials Project

C4AsN2F17 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C4AsN2F17 clusters. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.54 Å. There is one shorter (1.32 Å) and two longer (1.34 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one F1- atom. There is one shorter (1.32 Å) and one longer (1.35 Å) C–N bond length. The C–F bond length is 1.32 Å. In the third C4+ site, C4+ is bonded in a tetrahedral geometry to one N2- and three F1- atoms. The C–N bond length is 1.45 Å. There is one shorter (1.33 Å) and two longer (1.36 Å) C–F bond length. In the fourth C4+ site, C4+ is bonded to one N2- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.53 Å. All C–F bond lengths are 1.33 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two C4+ and one F1- atom. The N–F bond length is 3.08 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. The F–F bond length is 2.78 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one N2- and three F1- atoms. There are one shorter (2.18 Å) and one longer (2.94 Å) F–F bond lengths. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one F1- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ and one F1- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH6C2S by Materials Project

SnC2H6S crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four hexamethylcyclotristannathiane molecules. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two equivalent C4- and two equivalent S2- atoms to form corner-sharing SnC2S2 tetrahedra. Both Sn–C bond lengths are 2.16 Å. Both Sn–S bond lengths are 2.44 Å. In the second Sn4+ site, Sn4+ is bonded to two C4- and two S2- atoms to form corner-sharing SnC2S2 tetrahedra. There are one shorter (2.15 Å) and one longer (2.17 Å) Sn–C bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Sn–S bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtC2(OF)4 by Materials Project

Cs2PtC2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.41 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.29 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–O bond distances ranging from 3.19–3.32 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.44 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.32 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. Both Pt–O bond lengths are 2.01 Å. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. In the second Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. There are one shorter (2.01 Å) and one longer (2.02 Å) Pt–O bond lengths. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8C4(N4Cl)2 by Materials Project

ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSiH9C3Cl2O by Materials Project

AlSiC3H9OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AlSiC3H9OCl2 clusters. Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent SiC3O tetrahedra and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.83 Å. Both Al–Cl bond lengths are 2.12 Å. Si4+ is bonded to three C4- and one O2- atom to form SiC3O tetrahedra that share corners with two equivalent AlCl2O2 tetrahedra. All Si–C bond lengths are 1.87 Å. The Si–O bond length is 1.74 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AgC4(SN)4 by Materials Project

K3AgC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) K–N bond lengths. There are a spread of K–S bond distances ranging from 3.43–3.60 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N3- and four S2- atoms. There are a spread of K–N bond distances ranging from 2.82–2.98 Å. There are a spread of K–S bond distances ranging from 3.36–3.68 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent S2- atoms. There are a spread of K–N bond distances ranging from 2.92–3.04 Å. There are one shorter (3.42 Å) and one longer (3.59 Å) K–S bond lengths. Ag1+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.63 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C4+, and one S2- atom. The N–S bond length is 3.38 Å. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Ag1+, one C4+, and one N3- atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ag1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Hg3C8(NO)8 by Materials Project

K2Hg3C8(NO)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The K–N bond length is 3.30 Å. There are a spread of K–O bond distances ranging from 2.79–3.45 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Hg–N bond distances ranging from 2.09–2.69 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.05 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one Hg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ 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. All Si–C bond lengths are 1.90 Å. In the sixth 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. In the second 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 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. 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 Zr3Al3C5 by Materials Project

Zr3Al3C5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.32 Å) and three longer (2.50 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.50 Å) Zr–C bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fifth C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗