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Materials Data on HIO3 by Materials Project

HIO3 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HIO3 clusters. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP4(SCl)5 by Materials Project

NbCl5P4S5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four niobium(v) chloride molecules and four tetraphosphorus pentasulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtBr12)3 by Materials Project

Bi20(PtBr12)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Bi20(PtBr12)3 clusters. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pt–Bi bond lengths. There are seven inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.81–3.24 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.08 Å. In the third Bi+2.10+ site, Bi+2.10+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.83–3.02 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are two shorter (2.87 Å) and two longer (3.05 Å) Bi–Br bond lengths. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form a mixture of edge and corner-sharing BiPtBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.03 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four BiPtBr4 square pyramids. There are two shorter (2.81 Å) and two longer (3.24 Å) Bi–Br bond lengths. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four Br1- atoms to form BiPtBr4 square pyramids that share a cornercorner with one BiPtBr4 square pyramid, an edgeedge with one BiBr6 octahedra, and edges with four equivalent BiPtBr4 square pyramids. There are two shorter (2.88 Å) and two longer (3.08 Å) Bi–Br bond lengths. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi+2.10+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the fifth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the tenth Br1- site, Br1- is bonded in an L-shaped geometry to two Bi+2.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP2Se2Cl5 by Materials Project

NbCl5(PSe)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight niobium(v) chloride molecules and four PSe clusters. In each PSe cluster, there are four inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) P–Se bond lengths. In the third P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) P–Se bond lengths. In the fourth P2+ site, P2+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.22 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two P2+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two P2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbSNCl6 by Materials Project

NbCl5NSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four niobium(v) chloride molecules and four NSCl clusters. In each NSCl cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.46 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on H7BrO3 by Materials Project

H7O3Br is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four H7O3Br clusters. there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7BrO3 by Materials Project

H7O3Br is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four H7O3Br clusters. there are seven 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.15 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2H2Pt by Materials Project

Li2PtH2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two Li2PtH2 clusters. Li1+ is bonded in a 1-coordinate geometry to one H atom. The Li–H bond length is 1.97 Å. Pt2- is bonded in a distorted linear geometry to two equivalent H atoms. Both Pt–H bond lengths are 1.67 Å. H is bonded in a distorted linear geometry to one Li1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os4C12SO12 by Materials Project

Os4C12SO12 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Os4C12SO12 clusters. there are eight inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the second Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.91 Å) and two longer (1.92 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the third Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fourth Os+1.50- site, Os+1.50- is bonded in a 3-coordinate geometry to three C+2.67+ atoms. All Os–C bond lengths are 1.90 Å. In the fifth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–S bond length is 2.40 Å. In the sixth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.40 Å. In the seventh Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. In the eighth Os+1.50- site, Os+1.50- is bonded in a distorted rectangular see-saw-like geometry to three C+2.67+ and one S2- atom. All Os–C bond lengths are 1.91 Å. The Os–S bond length is 2.41 Å. There are twenty-four inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the seventeenth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the nineteenth C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twentieth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-first C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. In the twenty-second C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-third C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.17 Å. In the twenty-fourth C+2.67+ site, C+2.67+ is bonded in a distorted linear geometry to one Os+1.50- and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.45 Å) S–O bond lengths. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Os+1.50- and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.49 Å) S–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. The O–C bond length is 1.16 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSe2 by Materials Project

NbSe2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of four niobium selenide molecules. Nb4+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Nb–Se bond lengths are 2.41 Å. Se2- is bonded in a single-bond geometry to one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP2S2Cl5 by Materials Project

NbCl5(PS1)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 2,4,7,8-tetrathia-1,3,5,6-tetraphosphatricyclo[3.2.1.0^{3,6}]octane molecules and eight niobium(v) chloride molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4S4N6O by Materials Project

NH4N5S4O is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four N5S4O clusters. In each N5S4O cluster, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.66 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three N1+ and one O2- atom. The S–O bond length is 1.45 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H12BrN7 by Materials Project

P2N7H12Br is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two P2N7H12 clusters. In each P2N7H12 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.65 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve 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. 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 N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Cd(Br8O9)2 by Materials Project

Cd(NbO)6(O2)6(Br)16 crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight cadmium molecules, sixteen hexaoxane molecules, one hundred and twenty-eight hydrobromic acid molecules, and forty-eight niobium(ii) oxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP by Materials Project

NbP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing NbP6 pentagonal pyramids. All Nb–P bond lengths are 2.55 Å. P3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing PNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAs3 by Materials Project

SnAs(As)2 is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two As sheets oriented in the (0, 0, 1) direction and two SnAs sheets oriented in the (0, 0, 1) direction. In each As sheet, As+1.33- is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All As–As bond lengths are 2.80 Å. In each SnAs sheet, Sn4+ is bonded in a square co-planar geometry to four equivalent As+1.33- atoms. All Sn–As bond lengths are 2.80 Å. As+1.33- is bonded in a square co-planar geometry to four equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3As by Materials Project

(Hg)2AsHg is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two AsHg sheets oriented in the (0, 0, 1) direction and two Hg sheets oriented in the (0, 0, 1) direction. In each AsHg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Hg–As bond lengths are 2.98 Å. As3- is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. In each Hg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. All Hg–Hg bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Sb by Materials Project

(Hg)2HgSb is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Hg sheets oriented in the (0, 0, 1) direction and two HgSb sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Hg1+ atoms. All Hg–Hg bond lengths are 3.11 Å. In each HgSb sheet, Hg1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Hg–Sb bond lengths are 3.11 Å. Sb3- is bonded in a square co-planar geometry to four equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗