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DOE OSTI2020

Materials Data on Te3I(OF5)3 by Materials Project

Te3I(OF5)3 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 Te3I(OF5)3 clusters. there are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.92 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te+5.33+ site, Te+5.33+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Te–O bond length is 1.97 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.06 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 1.95 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te+5.33+ and one I5+ atom. The O–I bond length is 2.10 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. The I–F bond length is 2.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 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 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 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 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↗
DOE OSTI2020

Materials Data on Ge3Te by Materials Project

(GeGeGe)Te is alpha Niobium phosphide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeTe sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In each GeTe sheet, Ge is bonded in a square co-planar geometry to four equivalent Te atoms. All Ge–Te bond lengths are 2.92 Å. Te is bonded in a square co-planar geometry to four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP by Materials Project

NbP is alpha Niobium phosphide structured and crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four NbP sheets oriented in the (0, 0, 1) direction. Nb3+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Nb–P bond lengths are 2.49 Å. P3- is bonded in a square co-planar geometry to four equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4S4(N2F)4 by Materials Project

C4TeS4(N2F)4 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4TeS4(N2F)4 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. The C–S bond length is 1.85 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.39 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Te–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+, one Te4+, and one F1- atom. The S–F bond length is 1.63 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one N1- and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2HI2 by Materials Project

Ba2HI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ba2HI2 cluster. Ba is bonded in a linear geometry to one H and one I atom. The Ba–H bond length is 2.48 Å. The Ba–I bond length is 3.13 Å. H is bonded in a linear geometry to two equivalent Ba atoms. I is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗