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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↗
DOE OSTI2020

Materials Data on B10H33C10I by Materials Project

B3(CH4)2(BH)4(CH2)4(CH3)2B3C2H7I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight methane molecules, four methane molecules, two B3(CH4)2 clusters, and two B3C2H7I clusters. In each B3(CH4)2 cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.59 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted water-like geometry to one C4- and two equivalent H+0.88+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the sixth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In each B3C2H7I cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to one H+0.88+ and one I1- atom. The B–H bond length is 1.31 Å. The B–I bond length is 2.19 Å. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.58 Å. There is one shorter (1.37 Å) and one longer (1.39 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a water-like geometry to one C4- and two H+0.88+ atoms. The C–H bond length is 1.11 Å. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the second H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the third H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one B+1.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3C3N5 by Materials Project

C3N5H3 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3N5H3 clusters. there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the third 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 1.34–1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are ten inequivalent N3- sites. In the first 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 second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. 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 bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth 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. There are five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2H12C4Cl2O by Materials Project

Sn2C4H12OCl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sn2C4H12OCl2 clusters. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to two C4-, two equivalent O2-, and one Cl1- atom to form distorted edge-sharing SnC2ClO2 trigonal bipyramids. There are one shorter (2.14 Å) and one longer (2.15 Å) Sn–C bond lengths. There are one shorter (2.09 Å) and one longer (2.18 Å) Sn–O bond lengths. The Sn–Cl bond length is 2.68 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to two C4-, one O2-, and two Cl1- atoms. Both Sn–C bond lengths are 2.15 Å. The Sn–O bond length is 2.08 Å. There are one shorter (2.48 Å) and one longer (2.79 Å) Sn–Cl bond lengths. There are four 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 one shorter (1.09 Å) and two 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. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. 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. In the fourth 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 twelve 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. 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. O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Sn4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3BC3 by Materials Project

Al3BC3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are a spread of Al–C bond distances ranging from 2.02–2.07 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 tetrahedra. There are three shorter (2.03 Å) and one longer (2.08 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.98 Å) and one longer (2.39 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.23 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.17 Å) Al–C bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.44 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) B–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form corner-sharing CAl3B tetrahedra. In the second C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with seven CAl4B trigonal bipyramids. In the third C4- site, C4- is bonded in a 5-coordinate geometry to four Al3+ and one B3+ atom. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one B3+ atom to form CAl3B tetrahedra that share corners with three equivalent CAl3B tetrahedra and corners with six CAl4B trigonal bipyramids. In the fifth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with seven CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the sixth C4- site, C4- is bonded to four Al3+ and one B3+ atom to form distorted CAl4B trigonal bipyramids that share corners with four CAl3B tetrahedra and edges with three equivalent CAl5 trigonal bipyramids. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three CAl3B tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with two CAl4B trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H12Pd(CCl)4 by Materials Project

PdSb2H12(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSb2H12(CCl)4 clusters. Pd2+ is bonded in a distorted L-shaped geometry to one Sb3+ and two Cl1- atoms. The Pd–Sb bond length is 2.55 Å. Both Pd–Cl bond lengths are 2.40 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two 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 Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 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 in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one Pd2+, two C4-, and two Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.01 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two C4- and two Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.08 Å) Sb–Cl bond lengths. There are twelve 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. 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KC2N3 by Materials Project

KC2N3 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 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.80–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.88–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.43 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third 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 1.35–1.37 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth 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 1.35–1.37 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two K1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaC2N3 by Materials Project

NaN(CN)2 crystallizes in the monoclinic P2_1/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 six N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.90 Å. In the third Na1+ site, Na1+ is bonded to six N3- atoms to form distorted edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.42–3.02 Å. There are six 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 (1.30 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 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC2N3 by Materials Project

RbC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.00–3.35 Å. There are six inequivalent C4+ sites. In the first 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 1.35–1.37 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the fourth 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 1.35–1.37 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.35 Å) and two longer (1.36 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Rb1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPr(CO3)2 by Materials Project

CsPr(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.57 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.67 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. 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 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Pr3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Pr3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Pr3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Pr3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Pr3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd(CO3)2 by Materials Project

CsGd(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.54 Å. 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 1.29–1.31 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 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Y(CO3)4 by Materials Project

Na5Y(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.06 Å. In the third 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 2.33–2.92 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. 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 1.28–1.32 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 (1.31 Å) C–O bond length. 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 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ce2C5O15F2 by Materials Project

Ba3Ce2(CO3)5F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. There are one shorter (2.76 Å) and two longer (2.92 Å) Ba–F bond lengths. In the second 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 2.70–3.03 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.98 Å) and eight longer (3.02 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are four shorter (2.88 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two shorter (3.00 Å) and four longer (3.05 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.48–2.69 Å. The Ce–F bond length is 2.36 Å. In the second Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ce–O bond distances ranging from 2.50–2.75 Å. The Ce–F bond length is 2.39 Å. There are five 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 one shorter (1.29 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. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 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 (1.29 Å) and two longer (1.30 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La2C5O15F2 by Materials Project

Ba3La2C5O15F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. There are one shorter (2.76 Å) and two longer (2.92 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- and six F1- atoms to form edge-sharing BaO6F6 cuboctahedra. There are four shorter (2.89 Å) and two longer (2.96 Å) Ba–O bond lengths. There are two shorter (3.01 Å) and four longer (3.05 Å) Ba–F bond lengths. In the third 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 2.71–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.03 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.52–2.76 Å. The La–F bond length is 2.41 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.49–2.70 Å. The La–F bond length is 2.38 Å. There are five 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 one shorter (1.29 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. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 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 two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two La3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one La3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗