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DOE OSTI2020

Materials Data on Na2CuH20C12(N2O3)6 by Materials Project

Na2CuC12H20(N2O3)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2CuC12H20(N2O3)6 sheet oriented in the (0, 1, 1) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.95 Å. Both Cu–O bond lengths are 1.98 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.24 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.25 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.24 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Cu2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.65 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. There are ten 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 O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.02 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2(CN2)3 by Materials Project

B2(CN2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share corners with eight CN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.46–1.71 Å. In the second B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share a cornercorner with one BN4 tetrahedra, corners with eight CN4 tetrahedra, and an edgeedge with one BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.47–1.63 Å. In the third B3+ site, B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share a cornercorner with one BN4 tetrahedra, corners with six CN4 tetrahedra, and an edgeedge with one CN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.47–1.63 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four CN4 tetrahedra and corners with five BN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.41–1.59 Å. In the second C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with two BN4 tetrahedra, corners with four CN4 tetrahedra, and an edgeedge with one BN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.44–1.62 Å. In the third C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.44–1.55 Å. In the fourth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with three BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.42–1.55 Å. In the fifth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.46–1.55 Å. In the sixth C4+ site, C4+ is bonded to four N3- atoms to form CN4 tetrahedra that share corners with four BN4 tetrahedra and corners with four CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.46–1.61 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to two B3+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the tenth N3- site, N3- is bonded to two equivalent B3+ and two C4+ atoms to form a mixture of edge and corner-sharing NB2C2 tetrahedra. In the eleventh N3- site, N3- is bonded to two B3+ and two C4+ atoms to form corner-sharing NB2C2 tetrahedra. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9SiC7N by Materials Project

Al9SiC7N is Aluminum carbonitride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with nine AlCN3 tetrahedra and corners with four AlC4 trigonal pyramids. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.04 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are three shorter (1.96 Å) and one longer (2.15 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.94 Å) and one longer (2.26 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Al–C bond lengths. In the seventh Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with nine AlCN3 tetrahedra, and edges with three equivalent SiC4 tetrahedra. All Al–C bond lengths are 2.16 Å. The Al–N bond length is 1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.17 Å) Al–C bond lengths. In the ninth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.17 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form distorted SiC4 tetrahedra that share corners with six AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, and edges with three equivalent AlC3N tetrahedra. There is one shorter (1.73 Å) and three longer (2.17 Å) Si–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the third C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form distorted CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra, corners with three equivalent NAl4 tetrahedra, and edges with six equivalent CAl3Si3 octahedra. In the sixth C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(C3O7)2 by Materials Project

K3Co(C3O7)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.06 Å. Co1+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.91 Å) and two longer (1.92 Å) Co–O bond length. There are six 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth 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 (1.30 Å) C–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3C6(N3O4)2 by Materials Project

Pb3C6(N3O4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.44 Å. There are a spread of Pb–O bond distances ranging from 2.26–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.45 Å. There are a spread of Pb–O bond distances ranging from 2.27–3.06 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.15–2.80 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Pb+3.33+ and two C4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCO4 by Materials Project

TbCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.59 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.57 Å. In the third Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.56 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 is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Tb4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tb4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Tb4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeC4N2O9 by Materials Project

Fe3C12N2O27(N2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe3C12N2O27 framework. In the Fe3C12N2O27 framework, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.25 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 (1.21 Å) and one longer (1.43 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 (1.29 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. 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. In the sixth 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. N is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.59 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+, one N, and one O2- atom. The O–O bond length is 2.99 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.43 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two O2- atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCaCoC6(S3O5)2 by Materials Project

KCaCoC6(S3O5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to one S+1.83- and five O2- atoms. The K–S bond length is 3.44 Å. There are a spread of K–O bond distances ranging from 2.81–3.27 Å. Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. Co4+ is bonded in an octahedral geometry to six S+1.83- atoms. There are five shorter (2.25 Å) and one longer (2.26 Å) Co–S bond lengths. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.71 Å. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.26 Å. In the fourth C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.25 Å. In the fifth C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.70 Å. The C–O bond length is 1.26 Å. In the sixth C4+ site, C4+ is bonded in a distorted single-bond geometry to one S+1.83- and one O2- atom. The C–S bond length is 1.69 Å. The C–O bond length is 1.27 Å. There are six inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one K1+, one Co4+, and one C4+ atom. In the second S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the third S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Co4+ and one C4+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Co4+ and one C4+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a water-like geometry to one Co4+ and one C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ca2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one O2- atom. The O–O bond length is 1.24 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8C2S2NO5 by Materials Project

NaC2NH8S2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Na–N bond length is 2.72 Å. There are a spread of Na–O bond distances ranging from 2.38–2.50 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four SCNO2 tetrahedra. There are two shorter (2.38 Å) and four longer (2.42 Å) Na–O bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a 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 1.78 Å. In the third C4+ site, C4+ is bonded in a 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. In the fourth C4+ site, C4+ is bonded in a 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one 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. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 45°. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted SCNO2 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one SCNO2 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fourth S2- site, S2- is bonded to one C4+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and 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 water-like geometry to two 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. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCO4 by Materials Project

CeCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.17–2.63 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.64 Å. In the third Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.19–2.65 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce4+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ce4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2NiH20C12(N2O3)6 by Materials Project

Na2NiC12H20(N2O3)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2NiC12H20(N2O3)6 sheet oriented in the (0, 1, 1) direction. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. Ni2+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent O2- atoms. Both Ni–N bond lengths are 1.99 Å. Both Ni–O bond lengths are 2.00 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ni2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.60 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.03 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Co(C3O7)2 by Materials Project

K3Co(C3O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.16 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. Co1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are six 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 (1.25 Å) and one longer (1.29 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 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 (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Co1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Co1+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Co1+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiB11H10C4F11 by Materials Project

BSiC3H9FB5CHF5(FB1)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty boron monofluoride molecules, four B5CHF5 clusters, and four BSiC3H9F clusters. In each B5CHF5 cluster, there are five inequivalent B+1.91+ sites. In the first B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the second B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.73 Å. The B–F bond length is 1.37 Å. In the third B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fourth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. In the fifth B+1.91+ site, B+1.91+ is bonded in a distorted bent 120 degrees geometry to one C4- and one F1- atom. The B–C bond length is 1.72 Å. The B–F bond length is 1.37 Å. C4- is bonded in a 1-coordinate geometry to five B+1.91+ and one H1+ atom. The C–H bond length is 1.09 Å. H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one B+1.91+ atom. In each BSiC3H9F cluster, B+1.91+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.45 Å. Si4- is bonded in a trigonal pyramidal geometry to three C4- and one F1- atom. All Si–C bond lengths are 1.85 Å. The Si–F bond length is 1.96 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. F1- is bonded in a bent 150 degrees geometry to one B+1.91+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCS(OF)3 by Materials Project

RbCS(OF)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to nine O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.96–3.61 Å. The Rb–F bond length is 3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.57 Å. Both Rb–F bond lengths are 3.60 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to six O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.40 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.35 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. Both Rb–F bond lengths are 3.46 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–F bond length. There are five inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. In the fourth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the fifth S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.46 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one S4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one S4+ atom. There are thirteen 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+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HC5N3(OF4)2 by Materials Project

C5N3H(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 85573-01-9 molecules. there are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two N3- and two F1- atoms to form corner-sharing CN2F2 tetrahedra. Both C–N bond lengths are 1.44 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are eight 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+ atom. 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 C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H12Rh(CO)4 by Materials Project

RhP2H12(CO)4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two RhP2H12(CO)4 ribbons oriented in the (0, 0, 1) direction. Rh4+ is bonded to five O2- atoms to form RhO5 square pyramids that share corners with five PC2O2 tetrahedra and an edgeedge with one RhO5 square pyramid. There are a spread of Rh–O bond distances ranging from 2.08–2.46 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.83+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with four equivalent RhO5 square pyramids. Both P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two equivalent C4- and two equivalent O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.55 Å. In the third P5+ site, P5+ is bonded to two C4- and two O2- atoms to form PC2O2 tetrahedra that share corners with two equivalent RhO5 square pyramids. Both P–O bond lengths are 1.54 Å. There are twelve inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ 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 1-coordinate geometry to two equivalent Rh4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project

Ba6Ca6Mg(CO3)13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.19 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are five 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 1.29–1.31 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 1.29–1.31 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 1.29–1.31 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 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B12H21C4S2I by Materials Project

B12C4H21S2I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B12C4H21S2I clusters. there are twelve inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is two shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to five B and one I1- atom. There is one shorter (1.77 Å) and two longer (1.78 Å) B–B bond length. The B–I bond length is 2.22 Å. In the fifth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.91 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.19 Å. In the eleventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the twelfth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a 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 1.80 Å. In the third C4- site, C4- is bonded in a 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 1.80 Å. In the fourth C4- site, C4- is bonded in a 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 1.81 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B 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 B atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C4- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C4- atoms. I1- is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗