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DOE OSTI2019

Materials Data on Mo(NO2)2 by Materials Project

MoO4N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoO4N2 clusters. Mo6+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.11 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.31 Å. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mo(NO2)2 by Materials Project

MoO4N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules and two MoNO4 ribbons oriented in the (1, 0, 0) direction. In each MoNO4 ribbon, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.14 Å. N1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.31 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 Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.06 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 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- and one O2- atom. The H–O bond length is 1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four 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- and one O2- atom. The H–O bond length is 1.70 Å. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Materials Data on MoH4C(NO2)2 by Materials Project

MoCH4(NO2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two MoCH4(NO2)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnMo(NO2)4 by Materials Project

ZnMoO8(N2)2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, two MoO8 clusters, and two zinc dust molecules. In each MoO8 cluster, Mo6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (1.99 Å) and four longer (2.02 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one O2- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Materials Data on MoH8(NO2)2 (SG:12) by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2017

3D MoS 2 Aerogel for Ultrasensitive NO 2 Detection and Its Tunable Sensing Behavior

A high-performance NO 2 sensor based on the 3D MoS 2 aerogel is introduced. Compared to single- or few-layer MoS2, 3D assemblies of 2D MoS 2 provide more surface area per footprint with a simple and scalable synthesis. Integration of the 3D MoS 2 aerogel on a low-power microheater platform is demonstrated, and the sensing behavior of the 3D MoS 2 aerogel is investigated. A two-step sulfurization treatment is developed to obtain a high-quality MoS 2 aerogel with strong sensing performance. The aerogel exhibits low detection limit (50 ppb) toward NO 2 at room temperature, while after the two-step sulfurization treatment, it also exhibits fast response and recovery at low heater temperature of 200 °C, with no decrease in sensitivity. The observed p-type sensing behavior of MoS 2 aerogel is discussed and identified as being controlled by the defect state (as probed by the S:Mo ratio). Furthermore, annealing in a hydrogen environment changes the defect state of the MoS 2 aerogel by creating more sulfur vacancies; concomitantly, a transition from p-type sensing behavior to n-type sensing is observed

36 MATERIALS SCIENCE↗