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DOE OSTI2020

Materials Data on TeH18C9S6N3Cl by Materials Project

C9N3H18TeS6Cl is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C9N3H18TeS6Cl clusters. there are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+0.67+ site, C+0.67+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. In the eighth C+0.67+ site, C+0.67+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. In the ninth C+0.67+ site, C+0.67+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Te2- is bonded in a distorted pentagonal bipyramidal geometry to six S2- and one Cl1- atom. There are a spread of Te–S bond distances ranging from 2.61–2.86 Å. The Te–Cl bond length is 2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. Cl1- is bonded in a single-bond geometry to one Te2- atom.

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Materials Data on VReMo by Materials Project

VMoRe is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two VMoRe sheets oriented in the (0, 1, 0) direction. V is bonded in a 4-coordinate geometry to two equivalent Mo and two equivalent Re atoms. Both V–Mo bond lengths are 2.65 Å. Both V–Re bond lengths are 2.60 Å. Mo is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Re atoms. Both Mo–Re bond lengths are 2.73 Å. Re is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Mo atoms.

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Materials Data on ZnAg by Materials Project

AgZn is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two AgZn sheets oriented in the (0, 1, 0) direction. Ag is bonded in a 8-coordinate geometry to four equivalent Zn atoms. All Ag–Zn bond lengths are 2.74 Å. Zn is bonded in a 8-coordinate geometry to four equivalent Ag atoms.

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Materials Data on TaNbV by Materials Project

NbTaV is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to two equivalent Nb and two equivalent V atoms. Both Ta–Nb bond lengths are 2.91 Å. Both Ta–V bond lengths are 2.66 Å. Nb is bonded in a 8-coordinate geometry to two equivalent Ta, four equivalent Nb, and two equivalent V atoms. All Nb–Nb bond lengths are 2.84 Å. Both Nb–V bond lengths are 2.66 Å. V is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.

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Materials Data on N2O3 by Materials Project

N2O3 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four nitric acid molecules.

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Materials Data on N2O3 by Materials Project

N2O3 is beta Np structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of two ammonia molecules and two nitric acid molecules.

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Materials Data on ReMo by Materials Project

MoRe is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two MoRe sheets oriented in the (0, 1, 0) direction. Mo is bonded in a 8-coordinate geometry to four equivalent Re atoms. All Mo–Re bond lengths are 2.72 Å. Re is bonded in a 8-coordinate geometry to four equivalent Mo atoms.

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Materials Data on NbReMo by Materials Project

NbMoRe is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbMoRe sheets oriented in the (0, 1, 0) direction. Nb is bonded in a 4-coordinate geometry to two equivalent Mo and two equivalent Re atoms. Both Nb–Mo bond lengths are 2.82 Å. Both Nb–Re bond lengths are 2.78 Å. Mo is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Re atoms. Both Mo–Re bond lengths are 2.70 Å. Re is bonded in a 4-coordinate geometry to two equivalent Nb and two equivalent Mo atoms.

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Materials Data on InH10C2SeCl3O2 by Materials Project

InC2H10SeO2Cl3 is beta Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight InC2H10SeO2Cl3 clusters. In3+ is bonded in a distorted octahedral geometry to one Se2-, two O2-, and three Cl1- atoms. The In–Se bond length is 2.77 Å. There are one shorter (2.30 Å) and one longer (2.32 Å) In–O bond lengths. All In–Cl bond lengths are 2.50 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are ten 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 O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. Se2- is bonded in a 3-coordinate geometry to one In3+ and two C2- atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

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Materials Data on W by Materials Project

W is beta Np structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. W is bonded to twelve equivalent W atoms to form a mixture of corner, edge, and face-sharing WW12 cuboctahedra. There are a spread of W–W bond distances ranging from 2.70–3.06 Å.

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Materials Data on PNO4 by Materials Project

PNO4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four PNO4 clusters. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.55 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.84 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.

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Materials Data on As4Se3 by Materials Project

As4Se3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 3,5,7-triselena-1,2,4,6-tetrarsatricyclo[2.2.1.0^{2,6}]heptane molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. In the second As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All As–Se bond lengths are 2.41 Å. In the third As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one Se2- atom. The As–Se bond length is 2.38 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As+1.50+ atoms.

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Materials Data on C3N by Materials Project

C3N is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four aziridine, 1-methyl- molecules. there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 3-coordinate geometry to three C1+ atoms.

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Materials Data on C(NO)2 by Materials Project

N2CO2 is alpha Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four diaziridine molecules and four dinitromethane molecules.

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Materials Data on RhF6 by Materials Project

RhF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 13693-07-7 molecules. Rh is bonded in an octahedral geometry to six F atoms. There is three shorter (1.87 Å) and three longer (1.88 Å) Rh–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Rh atom. In the second F site, F is bonded in a single-bond geometry to one Rh atom. In the third F site, F is bonded in a single-bond geometry to one Rh atom. In the fourth F site, F is bonded in a single-bond geometry to one Rh atom.

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Materials Data on YB3(H6N)4 by Materials Project

YB3(NH6)4 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four YB3(NH6)4 clusters. Y3+ is bonded in a 10-coordinate geometry to four N3- and six H+0.75+ atoms. There are two shorter (2.49 Å) and two longer (2.54 Å) Y–N bond lengths. There are a spread of Y–H bond distances ranging from 2.31–2.43 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.75+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is two 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 non-coplanar geometry to one Y3+ and three H+0.75+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and three H+0.75+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nineteen inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the tenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the twelfth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the thirteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the fifteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. In the sixteenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. The H–B bond length is 1.24 Å. In the seventeenth H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. The H–B bond length is 1.23 Å. In the eighteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. The H–B bond length is 1.22 Å. In the nineteenth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one B3- atom. The H–B bond length is 1.23 Å.

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Materials Data on MoW by Materials Project

WMo is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two WMo sheets oriented in the (0, 1, 0) direction. W is bonded in a 8-coordinate geometry to four equivalent Mo atoms. All W–Mo bond lengths are 2.75 Å. Mo is bonded in a 8-coordinate geometry to four equivalent W atoms.

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Materials Data on UNb by Materials Project

UNb is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two UNb sheets oriented in the (0, 1, 0) direction. U is bonded in a 8-coordinate geometry to four equivalent Nb atoms. All U–Nb bond lengths are 2.92 Å. Nb is bonded in a 8-coordinate geometry to four equivalent U atoms.

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