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At least 703 records · Page 39
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DOE OSTI2020

Materials Data on K2CuH8(CO3)4 by Materials Project

K2CuH8(CO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two K2CuH8(CO3)4 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ 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 four 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 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH4C2(S2N)2 by Materials Project

NiC2H4(NS2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiC2H4(NS2)2 clusters. Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Ni–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. Both C–S bond lengths are 1.71 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.32 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. There are two 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 trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are four 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. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Ni2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiAlH6 by Materials Project

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH20(C4N5)2 by Materials Project

NiH20(C4N5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiH20(C4N5)2 clusters. Ni2+ is bonded in a square co-planar geometry to four N3- atoms. All Ni–N bond lengths are 1.86 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the fourth C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.39 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C1+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ni2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 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 C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7ClO7 by Materials Project

H7O3ClO4 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ClO4 clusters and eight H7O3 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each H7O3 cluster, there are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBH15C5NO3 by Materials Project

LiBC5NH15O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiBC5NH15O3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to one N3-, two H1+, and two O2- atoms to form distorted LiH2NO2 trigonal bipyramids that share a cornercorner with one BH3N tetrahedra, corners with six CH2O2 tetrahedra, and an edgeedge with one BH3N tetrahedra. The Li–N bond length is 2.09 Å. There are one shorter (1.95 Å) and one longer (2.07 Å) Li–H bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Li–O bond lengths. B3+ is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share corners with two CH3N tetrahedra, a cornercorner with one LiH2NO2 trigonal bipyramid, and an edgeedge with one LiH2NO2 trigonal bipyramid. The B–N bond length is 1.55 Å. There are a spread of B–H bond distances ranging from 1.23–1.26 Å. There are five inequivalent C2- sites. In the first C2- site, C2- is bonded to two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and a cornercorner with one LiH2NO2 trigonal bipyramid. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. In the second C2- site, C2- is bonded to two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and corners with two equivalent LiH2NO2 trigonal bipyramids. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Both C–O bond lengths are 1.43 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra, a cornercorner with one CH3N tetrahedra, and a cornercorner with one LiH2NO2 trigonal bipyramid. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra, a cornercorner with one CH3N tetrahedra, and a cornercorner with one LiH2NO2 trigonal bipyramid. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C2- site, C2- is bonded to two H1+ and two O2- atoms to form CH2O2 tetrahedra that share corners with two CH2O2 tetrahedra and a cornercorner with one LiH2NO2 trigonal bipyramid. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. N3- is bonded in a tetrahedral geometry to one Li1+, one B3+, and two C2- atoms. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two C2- atoms. In the second O2- site, O2- is bonded in a water-like geometry to two C2- atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two C2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI3 by Materials Project

CsI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.55 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two I atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) I–I bond lengths. In the second I site, I is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom. In the third I site, I is bonded in a 3-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsP3H18C6(SO)6 by Materials Project

C6AsP3H18(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C6AsP3H18(SO)6 clusters. there are six inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the sixth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. As3- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.37–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.97 Å) and one longer (2.06 Å) P–S bond lengths. Both P–O bond lengths are 1.60 Å. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As3- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BNCl2 by Materials Project

BNCl2 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three 1,2,3,4,5,6-hexachloro-1,3,5,2,4,6-triazatriborinane molecules. B3+ is bonded in a trigonal planar geometry to two equivalent N1- and one Cl1- atom. Both B–N bond lengths are 1.45 Å. The B–Cl bond length is 1.75 Å. N1- is bonded in a distorted trigonal planar geometry to two equivalent B3+ and one Cl1- atom. The N–Cl bond length is 1.71 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12C4N4O11 by Materials Project

UNO5N(CH3)4(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four tetramethylammonium molecules, and four UNO5 clusters. In each UNO5 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one U6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH14C4(Br2N)2 by Materials Project

SnC4H14(NBr2)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnC4H14(NBr2)2 clusters. Sn4+ is bonded to two equivalent N3- and four Br1- atoms to form SnBr4N2 octahedra that share corners with four CH3N tetrahedra. Both Sn–N bond lengths are 2.34 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sn–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnBr4N2 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SnBr4N2 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a 1-coordinate geometry to one Sn4+, two C2-, and one H1+ atom. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH18C6Br3N by Materials Project

N(CH3)4SnC2H6Br3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SnC2H6Br3 clusters. In each SnC2H6Br3 cluster, Sn4+ is bonded in a trigonal bipyramidal geometry to two C+2.67- and three Br1- atoms. Both Sn–C bond lengths are 2.15 Å. There are one shorter (2.57 Å) and two longer (2.79 Å) Sn–Br bond lengths. There are two inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+2.67- site, C+2.67- 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 four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnBr4 by Materials Project

Cs2MnBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.16 Å. Mn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Mn–Br bond distances ranging from 2.48–2.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mn2+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2H12C6N3Cl by Materials Project

Ag2C2N2ClN(CH3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one Ag2C2N2Cl framework. In the Ag2C2N2Cl framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one C+0.67-, one N3-, and one Cl1- atom. The Ag–C bond length is 2.30 Å. The Ag–N bond length is 2.19 Å. The Ag–Cl bond length is 2.58 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two C+0.67-, one N3-, and one Cl1- atom. There are one shorter (2.14 Å) and one longer (2.21 Å) Ag–C bond lengths. The Ag–N bond length is 2.31 Å. The Ag–Cl bond length is 2.97 Å. There are two inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to two Ag1+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C+0.67- atom. In the second N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C+0.67- atom. Cl1- is bonded in a bent 150 degrees geometry to two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12C3NF3 by Materials Project

C3H7NH3H2F3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four fluorane molecules and four trimethylazanium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH24C3N3(Cl2O)3 by Materials Project

LaH6O3Cl4(CH3NH3)3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight hydrochloric acid molecules; twelve methylammonium molecules; and two LaH6O3Cl4 ribbons oriented in the (1, 0, 0) direction. In each LaH6O3Cl4 ribbon, La3+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–Cl bond distances ranging from 2.90–3.10 Å. There are three 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16C3NF7 by Materials Project

C3H7NH3H6F7 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two ac1l3pq0 molecules and two trimethylazanium molecules.

36 MATERIALS SCIENCE↗