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DOE OSTI2020

Materials Data on LiAlH34(C3N)4 by Materials Project

LiAlH34(C3N)4 is alpha-like structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two LiAlH34(C3N)4 clusters. Li1+ is bonded to four N3- and one H1+ atom to form LiHN4 trigonal bipyramids that share a cornercorner with one AlH4 tetrahedra and corners with six CH3N tetrahedra. There are one shorter (2.17 Å) and three longer (2.31 Å) Li–N bond lengths. The Li–H bond length is 1.91 Å. Al3+ is bonded to four H1+ atoms to form AlH4 tetrahedra that share a cornercorner with one LiHN4 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.66 Å) Al–H bond length. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiHN4 trigonal bipyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiHN4 trigonal bipyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three equivalent C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. In the second N3- site, N3- is bonded to one Li1+ and three C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Li1+ and one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom.

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DOE OSTI2020

Materials Data on Rb2NaO2 by Materials Project

Rb2NaO2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2NaO2 cluster. Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.35 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.18 Å. O is bonded in a linear geometry to one Rb and one Na atom.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2Cl2F by Materials Project

Yb2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Cl2F cluster. Yb is bonded in a linear geometry to one Cl and one F atom. The Yb–Cl bond length is 2.43 Å. The Yb–F bond length is 2.15 Å. Cl is bonded in a single-bond geometry to one Yb atom. F is bonded in a linear geometry to two equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2LiS2 by Materials Project

Na2LiS2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2LiS2 cluster. Na1+ is bonded in a single-bond geometry to one S+1.50- atom. The Na–S bond length is 2.47 Å. Li1+ is bonded in a linear geometry to two equivalent S+1.50- atoms. Both Li–S bond lengths are 2.28 Å. S+1.50- is bonded in a linear geometry to one Na1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cl2F by Materials Project

Ba2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2Cl2F cluster. Ba is bonded in a linear geometry to one Cl and one F atom. The Ba–Cl bond length is 2.72 Å. The Ba–F bond length is 2.50 Å. Cl is bonded in a single-bond geometry to one Ba atom. F is bonded in a linear geometry to two equivalent Ba atoms.

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Materials Data on Ba2HCl2 by Materials Project

Ba2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HCl2 cluster. Ba is bonded in a linear geometry to one H and one Cl atom. The Ba–H bond length is 2.53 Å. The Ba–Cl bond length is 2.71 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Cl is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Br2F by Materials Project

Eu2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2Br2F cluster. Eu is bonded in a linear geometry to one Br and one F atom. The Eu–Br bond length is 2.70 Å. The Eu–F bond length is 2.32 Å. Br is bonded in a single-bond geometry to one Eu atom. F is bonded in a linear geometry to two equivalent Eu atoms.

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Materials Data on Yb2Br2F by Materials Project

Yb2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Br2F cluster. Yb is bonded in a linear geometry to one Br and one F atom. The Yb–Br bond length is 2.58 Å. The Yb–F bond length is 2.13 Å. Br is bonded in a single-bond geometry to one Yb atom. F is bonded in a linear geometry to two equivalent Yb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MnH30C6(Se2N3)2 by Materials Project

MnH30(CN)6(Se)4 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.31–2.36 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen 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 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 N3- atom. 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 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 N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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 each Se cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Cl2F by Materials Project

Sr2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Cl2F cluster. Sr is bonded in a linear geometry to one Cl and one F atom. The Sr–Cl bond length is 2.56 Å. The Sr–F bond length is 2.31 Å. Cl is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Br2O by Materials Project

Yb2OBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OBr2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Yb–O bond length is 2.06 Å. The Yb–Br bond length is 2.66 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. Br1- is bonded in a single-bond geometry to one Yb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Cl2F by Materials Project

Eu2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2Cl2F cluster. Eu is bonded in a linear geometry to one Cl and one F atom. The Eu–Cl bond length is 2.55 Å. The Eu–F bond length is 2.33 Å. Cl is bonded in a single-bond geometry to one Eu atom. F is bonded in a linear geometry to two equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ICl3 by Materials Project

ICl3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ICl3 cluster. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.39–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one I atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent I atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXeF7 by Materials Project

XeAsF7 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeAsF7 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.97 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(BH4)4 by Materials Project

Hf(BH4)4 is alpha Po structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one Hf(BH4)4 cluster. Hf4+ is bonded to twelve equivalent H+0.50+ atoms to form HfH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. All Hf–H bond lengths are 2.13 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one HfH12 cuboctahedra. There is one shorter (1.19 Å) and three longer (1.25 Å) B–H bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Hf4+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrI4 by Materials Project

ZrI4 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrI4 cluster. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six I1- atoms to form ZrI6 octahedra that share an edgeedge with one ZrI6 octahedra and an edgeedge with one ZrI5 trigonal bipyramid. There are a spread of Zr–I bond distances ranging from 2.73–3.08 Å. In the second Zr4+ site, Zr4+ is bonded to five I1- atoms to form edge-sharing ZrI5 trigonal bipyramids. There are a spread of Zr–I bond distances ranging from 2.71–3.07 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Zr4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH3CS3 by Materials Project

CPH3S3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CPH3S3 clusters. C2- 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 1.81 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are three 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. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms.

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