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DOE OSTI2020

Materials Data on Na2ZnSb2 by Materials Project

Na2ZnSb2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2ZnSb2 cluster. Na1+ is bonded in a single-bond geometry to one Sb2- atom. The Na–Sb bond length is 2.99 Å. Zn2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Zn–Sb bond lengths are 2.51 Å. Sb2- is bonded in a linear geometry to one Na1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on P2SN2(Cl3O)2 by Materials Project

P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.55 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded to two N1+ and two O2- atoms to form SN2O2 tetrahedra that share corners with two PNCl3 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S2F by Materials Project

Pr2S2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pr2S2F cluster. Pr is bonded in a linear geometry to one S and one F atom. The Pr–S bond length is 2.39 Å. The Pr–F bond length is 2.48 Å. S is bonded in a single-bond geometry to one Pr atom. F is bonded in a linear geometry to two equivalent Pr atoms.

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Materials Data on Ca2MnSi2 by Materials Project

Ca2MnSi2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca2MnSi2 cluster. Ca2+ is bonded in a single-bond geometry to one Si4- atom. The Ca–Si bond length is 2.91 Å. Mn4+ is bonded in a linear geometry to two equivalent Si4- atoms. Both Mn–Si bond lengths are 2.30 Å. Si4- is bonded in a linear geometry to one Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScC3(N3F2)3 by Materials Project

ScF6ScC6(N3F)6 is alpha Po structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ScC6(N3F)6 clusters and four ScF6 clusters. In each ScC6(N3F)6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.70 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted linear geometry to one Sc3+ and one N1- atom. In each ScF6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.07 Å. F1- is bonded in a distorted single-bond geometry to one Sc3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2Br2F by Materials Project

Sr2Br2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2Br2F cluster. Sr is bonded in a linear geometry to one Br and one F atom. The Sr–Br bond length is 2.72 Å. The Sr–F bond length is 2.31 Å. Br 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↗
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Materials Data on Tl2SI2 by Materials Project

Tl2SI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tl2SI2 cluster. Tl2+ is bonded in a linear geometry to one S2- and one I1- atom. The Tl–S bond length is 2.50 Å. The Tl–I bond length is 2.89 Å. S2- is bonded in a linear geometry to two equivalent Tl2+ atoms. I1- is bonded in a distorted single-bond geometry to one Tl2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2HCl2 by Materials Project

Eu2HCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Eu2HCl2 cluster. Eu is bonded in a linear geometry to one H and one Cl atom. The Eu–H bond length is 2.35 Å. The Eu–Cl bond length is 2.53 Å. H is bonded in a linear geometry to two equivalent Eu atoms. Cl is bonded in a single-bond geometry to one Eu atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2HBr2 by Materials Project

Ba2HBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HBr2 cluster. Ba is bonded in a linear geometry to one H and one Br atom. The Ba–H bond length is 2.50 Å. The Ba–Br bond length is 2.87 Å. H is bonded in a linear geometry to two equivalent Ba atoms. Br is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuBi2Te2O by Materials Project

CuTe2Bi2O is alpha Niobium phosphide-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Bi2O cluster and one CuTe2 cluster. In the Bi2O cluster, Bi+2.50+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.09 Å. O2- is bonded in a linear geometry to two equivalent Bi+2.50+ atoms. In the CuTe2 cluster, Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.47 Å. Te2- is bonded in a distorted single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Cl2O by Materials Project

Ce2OCl2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ce2OCl2 cluster. Ce is bonded in a linear geometry to one O and one Cl atom. The Ce–O bond length is 2.09 Å. The Ce–Cl bond length is 2.58 Å. O is bonded in a linear geometry to two equivalent Ce atoms. Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mn(BO4)4 by Materials Project

MnO5(B4O10)O is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (B4O10)O clusters and two MnO5 clusters. In each (B4O10)O cluster, there are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.45 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In each MnO5 cluster, Mn is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.59–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(CO)4 by Materials Project

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiP4H28(C5Cl2)2 by Materials Project

SiP4H28(C5Cl2)2 is alpha Po structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SiP4H28(C5Cl2)2 cluster. Si4- is bonded to two equivalent P5+ and four Cl1- atoms to form SiP2Cl4 octahedra that share corners with six CP2H2 tetrahedra. Both Si–P bond lengths are 2.41 Å. There are two shorter (2.23 Å) and two longer (2.24 Å) Si–Cl bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to two P5+ and two H1+ atoms to form distorted CP2H2 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with four CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is one shorter (1.82 Å) and one longer (1.87 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C–P bond length is 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one SiP2Cl4 octahedra and corners with two CP2H2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one Si4- and three C4- atoms to form distorted corner-sharing PSiC3 tetrahedra. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three C4- atoms. There are fourteen 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. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4- atom.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗