cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1337351
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cr4+ atoms. In the second N3- site, N3- is bonded to six equivalent Cr4+ atoms to form corner-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1337352
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.82–1.86 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.
DOI: 10.17188/1337353
title: Materials Data on CrN2 by Materials Project

description: CrN2 is high (beta) Cristobalite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr6+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337354
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Cr–N bond lengths are 1.82 Å. In the second Cr4+ site, Cr4+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with six equivalent CrN6 octahedra. All Cr–N bond lengths are 2.02 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms.
DOI: 10.17188/1337355
title: Materials Data on Li2YAl by Materials Project

description: Li2YAl crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded in a distorted single-bond geometry to one Y and one Al atom. The Li–Y bond length is 3.34 Å. The Li–Al bond length is 2.63 Å. Y is bonded in a 8-coordinate geometry to two equivalent Li and four equivalent Al atoms. All Y–Al bond lengths are 3.01 Å. Al is bonded to two equivalent Li and four equivalent Y atoms to form a mixture of distorted edge and corner-sharing AlLi2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1337356
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Silicon Disuphide structured and crystallizes in the orthorhombic Ibam space group. The structure is one-dimensional and consists of two CrN2 ribbons oriented in the (0, 1, 0) direction. Cr6+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Cr–N bond lengths are 1.75 Å. N3- is bonded in an L-shaped geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337357
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form distorted CrN4 tetrahedra that share corners with six equivalent CrN6 octahedra, corners with six equivalent CrN4 tetrahedra, edges with three equivalent CrN6 octahedra, and edges with three equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are three shorter (1.87 Å) and one longer (2.34 Å) Cr–N bond lengths. In the second Cr2+ site, Cr2+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with twelve equivalent CrN4 tetrahedra, edges with six equivalent CrN6 octahedra, and edges with six equivalent CrN4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.35 Å) Cr–N bond lengths. N3- is bonded in a 3-coordinate geometry to seven Cr2+ atoms.
DOI: 10.17188/1337358
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Cr6+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Cr–N bond distances ranging from 2.06–2.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Cr6+ and one N3- atom. The N–N bond length is 1.33 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Cr6+ and one N3- atom.
DOI: 10.17188/1337359
title: Materials Data on AlCo2Si by Materials Project

description: Co2AlSi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co, one Al, and one Si atom to form distorted CoAlCo6Si hexagonal bipyramids that share corners with eight equivalent CoAlCo6Si hexagonal bipyramids, edges with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with six equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve equivalent CoAlCo6Si hexagonal bipyramids. There are four shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. The Co–Al bond length is 2.60 Å. The Co–Si bond length is 2.20 Å. In the second Co site, Co is bonded to six Co, one Al, and one Si atom to form distorted CoAlCo6Si hexagonal bipyramids that share corners with eight CoAlCo6Si hexagonal bipyramids, edges with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with six equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. There are four shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. The Co–Al bond length is 2.60 Å. The Co–Si bond length is 2.20 Å. Al is bonded to two equivalent Co, two equivalent Al, and four equivalent Si atoms to form distorted AlAl2Co2Si4 hexagonal bipyramids that share corners with two equivalent SiAl4Co2Si2 hexagonal bipyramids, corners with six equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with four equivalent AlAl2Co2Si4 hexagonal bipyramids, edges with eight equivalent SiAl4Co2Si2 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. Both Al–Al bond lengths are 2.58 Å. All Al–Si bond lengths are 2.52 Å. Si is bonded to two equivalent Co, four equivalent Al, and two equivalent Si atoms to form distorted SiAl4Co2Si2 hexagonal bipyramids that share corners with two equivalent AlAl2Co2Si4 hexagonal bipyramids, corners with six equivalent SiAl4Co2Si2 hexagonal bipyramids, edges with four equivalent SiAl4Co2Si2 hexagonal bipyramids, edges with eight equivalent AlAl2Co2Si4 hexagonal bipyramids, and edges with twelve CoAlCo6Si hexagonal bipyramids. Both Si–Si bond lengths are 2.58 Å.
DOI: 10.17188/1337360
title: Materials Data on CrN2 by Materials Project

description: CrN2 is quartz (alpha)-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337361
title: Materials Data on LiMg2Al by Materials Project

description: LiMg2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to two equivalent Li, two equivalent Mg, and four equivalent Al atoms to form distorted LiLi2Mg2Al4 hexagonal bipyramids that share corners with two equivalent AlLi4Mg2Al2 hexagonal bipyramids, corners with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with four equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with eight equivalent AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. Both Li–Li bond lengths are 2.90 Å. Both Li–Mg bond lengths are 2.98 Å. All Li–Al bond lengths are 2.98 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to one Li, six Mg, and one Al atom to form distorted MgLiMg6Al hexagonal bipyramids that share corners with eight MgLiMg6Al hexagonal bipyramids, edges with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with six AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. The Mg–Li bond length is 2.98 Å. There are two shorter (2.90 Å) and four longer (2.98 Å) Mg–Mg bond lengths. The Mg–Al bond length is 2.93 Å. In the second Mg site, Mg is bonded to one Li, six Mg, and one Al atom to form distorted MgLiMg6Al hexagonal bipyramids that share corners with eight equivalent MgLiMg6Al hexagonal bipyramids, edges with six equivalent LiLi2Mg2Al4 hexagonal bipyramids, edges with six AlLi4Mg2Al2 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. Both Mg–Mg bond lengths are 2.90 Å. The Mg–Al bond length is 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Li, two equivalent Mg, and two equivalent Al atoms to form distorted AlLi4Mg2Al2 hexagonal bipyramids that share corners with two equivalent LiLi2Mg2Al4 hexagonal bipyramids, corners with six equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with four equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with eight equivalent LiLi2Mg2Al4 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. All Al–Li bond lengths are 2.98 Å. Both Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Li, two Mg, and two equivalent Al atoms to form distorted AlLi4Mg2Al2 hexagonal bipyramids that share corners with two equivalent LiLi2Mg2Al4 hexagonal bipyramids, corners with six equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with four equivalent AlLi4Mg2Al2 hexagonal bipyramids, edges with eight equivalent LiLi2Mg2Al4 hexagonal bipyramids, and edges with twelve MgLiMg6Al hexagonal bipyramids. The Al–Mg bond length is 2.93 Å. Both Al–Al bond lengths are 2.90 Å.
DOI: 10.17188/1337362
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.87–1.95 Å. In the second Cr4+ site, Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cr–N bond distances ranging from 1.85–2.05 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Cr4+ and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded to four Cr4+ atoms to form distorted corner-sharing NCr4 tetrahedra.
DOI: 10.17188/1337363
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 is Corundum-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There are a spread of Cr–N bond distances ranging from 1.94–2.14 Å. In the second Cr2+ site, Cr2+ is bonded to four equivalent N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.94 Å) and two longer (2.02 Å) Cr–N bond length. N3- is bonded to six Cr2+ atoms to form a mixture of corner, edge, and face-sharing NCr6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°.
DOI: 10.17188/1337364
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.73–1.82 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337365
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing CrN6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Cr–N bond distances ranging from 1.77–2.16 Å. N3- is bonded in a 3-coordinate geometry to three equivalent Cr6+ atoms.
DOI: 10.17188/1337366
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.87 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337367
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337368
title: Materials Data on CrN2 by Materials Project

description: CrN2 is quartz (beta)-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337369
title: Materials Data on NaLi2Sn by Materials Project

description: NaLi2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent Sn atoms. Both Na–Li bond lengths are 2.92 Å. All Na–Sn bond lengths are 3.14 Å. Li is bonded in a distorted single-bond geometry to one Na and one Sn atom. The Li–Sn bond length is 2.74 Å. Sn is bonded to four equivalent Na and two equivalent Li atoms to form a mixture of distorted edge and corner-sharing SnNa4Li2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1337370
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the second Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the third Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.84–1.86 Å. In the fourth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the fifth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. In the sixth Cr4+ site, Cr4+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.84 Å) Cr–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Cr4+ atoms.
DOI: 10.17188/1337371
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one Cr3N2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.82 Å. N3- is bonded in a distorted T-shaped geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1337372
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Cr6+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Cr–N bond lengths are 1.95 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Cr6+ and one N3- atom. The N–N bond length is 1.29 Å.
DOI: 10.17188/1337373
title: Materials Data on NaLi2As by Materials Project

description: NaLi2As crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NaLi2As sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Na–As bond lengths are 2.99 Å. Li1+ is bonded in a single-bond geometry to one As3- atom. The Li–As bond length is 2.44 Å. As3- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1337374
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent N3- atoms to form CrN6 octahedra that share corners with twelve equivalent CrN6 octahedra and corners with six equivalent NCr3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. All Cr–N bond lengths are 2.06 Å. N3- is bonded to three equivalent Cr6+ and one N3- atom to form NCr3N tetrahedra that share corners with three equivalent CrN6 octahedra and corners with fifteen equivalent NCr3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. The N–N bond length is 1.36 Å.
DOI: 10.17188/1337375
title: Materials Data on CrN2 by Materials Project

description: CrN2 is beta Tridymite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four equivalent N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.72 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.