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At least 1,747 records · Page 97
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DOE OSTI2020

Materials Data on PH7(NO2)2 by Materials Project

N2H5H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Ti2H11(N2F3)4 by Materials Project

Ti2N5H4F12(NH2)2NH3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonia molecules; two ammonia molecules; and one Ti2N5H4F12 sheet oriented in the (0, 0, 1) direction. In the Ti2N5H4F12 sheet, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.79–2.31 Å. In the second Ti4+ site, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.85–1.93 Å. There are five inequivalent N+0.88- sites. In the first N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the second N+0.88- site, N+0.88- is bonded in a 1-coordinate geometry to one N+0.88- and four F1- atoms. There are a spread of N–F bond distances ranging from 2.89–3.14 Å. In the third N+0.88- site, N+0.88- is bonded in a distorted single-bond geometry to one N+0.88- atom. The N–N bond length is 1.11 Å. In the fourth N+0.88- site, N+0.88- is bonded in a 2-coordinate geometry to one N+0.88- and one H1+ atom. The N–H bond length is 1.67 Å. In the fifth N+0.88- site, N+0.88- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.88- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+, one N+0.88-, and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Ti4+ and one N+0.88- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on H6SN2 by Materials Project

(NH3)2N2H3HS1H2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia nitrogen molecules, four hydrogen sulfide molecules, and four hydrogen sulfide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CoH18C2(NO)16 by Materials Project

Co(H2O)2(CH3N3)2N2(NH2)2(NO2)6(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four ammonia molecules; two cobalt dihydrate molecules; four guanidine molecules; twelve hydroxylamine, n-hydroxy- molecules; and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHCN4O5 by Materials Project

(KCN2O5)2N2(NH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one KCN2O5 framework. In the KCN2O5 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.07 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on ZnH8C3(NO3)2 by Materials Project

ZnH3(CO2)3NH3NH2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.17 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Na2As4H36N13 by Materials Project

(Na(NH3)5)4(As)8N2(NH3)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, eight ammonia molecules, sixteen arsenic molecules, and eight Na(NH3)5 clusters. In each Na(NH3)5 cluster, Na1+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.54–2.60 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ 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 distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ 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 Na1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one 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. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NO6 by Materials Project

N2(SeO3)4 is Ammonia-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on H5CN5O6 by Materials Project

N2H5C(NO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four ammonia molecules; twelve hydroxylamine, n-hydroxy- molecules; and four methane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on FeH10S2(NO2)4 by Materials Project

Fe(SO4)2(NH2)2(NH3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two ammonia molecules; two ammonia molecules; and one Fe(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Fe(SO4)2 ribbon, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.20 Å) Fe–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on H18AuN6Cl by Materials Project

(AuN2H6)2(NH3)8Cl2 is Ammonia-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four hydrochloric acid molecules, and four AuN2H6 clusters. In each AuN2H6 cluster, Au1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HS2N(O2F)2 by Materials Project

NH(SO2F)2 is Ammonia-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules and four SO2F clusters. In each SO2F cluster, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.58 Å. 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. F1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH15Br3N5 by Materials Project

AlH7Br3NH3N2H(NH2)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia molecules, four diazene molecules, and four AlH7Br3 clusters. In each AlH7Br3 cluster, Al3+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one Br1- atom. Both Al–H bond lengths are 1.81 Å. The Al–Br bond length is 2.28 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to one Al3+ and one H1+ atom. The H–H bond length is 0.89 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Both H–H bond lengths are 0.92 Å. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one H1+ and one Br1- atom. The H–Br bond length is 1.88 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeH10Se3N4 by Materials Project

GeSe3(NH3)2(NH2)2 crystallizes in the tetragonal I4_1cd space group. The structure is zero-dimensional and consists of thirty-two ammonia molecules, thirty-two ammonia molecules, and eight GeSe3 clusters. In each GeSe3 cluster, there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.45 Å) Ge–Se bond lengths. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Ge4+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CeH12N5F4 by Materials Project

(CeH12(NF)4)2N2 is Ammonia-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is zero-dimensional and consists of four ammonia molecules and four CeH12(NF)4 clusters. In each CeH12(NF)4 cluster, Ce3+ is bonded in a 4-coordinate geometry to four equivalent N+2.20- and four equivalent F1- atoms. All Ce–N bond lengths are 2.65 Å. All Ce–F bond lengths are 2.18 Å. N+2.20- is bonded in a trigonal non-coplanar geometry to one Ce3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. F1- is bonded in a single-bond geometry to one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeNCl3 by Materials Project

N2(GeCl3)2 is Ammonia-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three ammonia molecules and three trichlorogermane molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on H5CN7O2 by Materials Project

CN5O2NH2NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 5-nitro-2h-tetrazole molecules, four ammonia molecules, and four ammonia molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cu7H9(SN)4 by Materials Project

N4H9Cu7S4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of six ammonia molecules; two ammonia molecules; and one Cu7S4 sheet oriented in the (0, 0, 1) direction. In the Cu7S4 sheet, there are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.48 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.44 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.48 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Cu–S bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both Cu–S bond lengths are 2.23 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) Cu–S bond lengths. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.28 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Cu+1.57+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu+1.57+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to four Cu+1.57+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cu+1.57+ atoms.

36 MATERIALS SCIENCE↗