cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1337376
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four 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 (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four 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 two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the fourth 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. There are ten 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 bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337377
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight 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 1.72–1.74 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 1.70–1.75 Å. In the third 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. In the fourth 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. In the fifth 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 1.71–1.74 Å. In the sixth 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 1.70–1.75 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.75 Å) Cr–N bond length. In the eighth 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. There are seventeen 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 linear 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. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337379
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the cubic Fd-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 (1.75 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337380
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to five N3- atoms to form CrN5 trigonal bipyramids that share corners with three CrN4 tetrahedra, corners with two equivalent CrN5 trigonal bipyramids, and an edgeedge with one CrN5 trigonal bipyramid. There are a spread of Cr–N bond distances ranging from 1.66–1.97 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra and corners with three CrN5 trigonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.64–1.89 Å. In the third Cr6+ site, Cr6+ is bonded to five N3- atoms to form distorted CrN5 trigonal bipyramids that share corners with three CrN4 tetrahedra, corners with two equivalent CrN5 trigonal bipyramids, and an edgeedge with one CrN5 trigonal bipyramid. There are a spread of Cr–N bond distances ranging from 1.62–2.08 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra and corners with three CrN5 trigonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.66–1.84 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three 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 distorted linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.
DOI: 10.17188/1337381
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the hexagonal P6_3/mmc 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 (1.74 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 equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337382
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite structured and crystallizes in the monoclinic P2_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 are a spread of Cr–N bond distances ranging from 1.68–1.76 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 1.69–1.77 Å. 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 Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.
DOI: 10.17188/1337383
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. There are three 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 linear geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1337384
title: Materials Data on Cr3N4 by Materials Project

description: Cr3N4 crystallizes in the hexagonal P6_3 space group. The structure is one-dimensional and consists of one Cr3N4 ribbon oriented in the (0, 0, 1) direction. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.56–1.91 Å. In the second Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. In the third Cr4+ site, Cr4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Cr–N bond length. 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 single-bond geometry to one Cr4+ atom. 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: 10.17188/1337385
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.58–1.86 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 1.67–1.84 Å. In the third 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 1.67–1.81 Å. In the fourth 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 1.68–1.86 Å. There are eight 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 single-bond geometry to one Cr6+ atom. 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 Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1337386
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. 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 equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear 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: 10.17188/1337387
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the cubic Im-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 (1.75 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 equivalent 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.
DOI: 10.17188/1337388
title: Materials Data on CrN2 by Materials Project

description: CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five 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 N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.74 Å) Cr–N bond length. In the fifth 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 1.70–1.74 Å. There are eight 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 linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear 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. In the sixth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.
DOI: 10.17188/1338673
title: Materials Data on Re2O7 by Materials Project

description: Re2O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Re2O7 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.19 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Re–O bond distances ranging from 1.72–1.80 Å. In the third Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Re–O bond distances ranging from 1.72–1.81 Å. In the fourth Re7+ site, Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with two ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Re–O bond distances ranging from 1.72–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re7+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re7+ atoms.
DOI: 10.17188/1339661
title: Materials Data on Sr3Cr2Cu2S2O5 (SG:139) by Materials Project

description: 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
DOI: 10.17188/1339662
title: Materials Data on Sr3Co2Cu2S2O5 by Materials Project

description: Sr3Co2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are four shorter (2.78 Å) and eight longer (2.96 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.26 Å. All Sr–O bond lengths are 2.48 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Co–O bond length. Cu2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.40 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1339663
title: Materials Data on Sr3Mn2Cu2S2O5 by Materials Project

description: Sr3Mn2Cu2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are four shorter (2.79 Å) and eight longer (2.98 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.20 Å. All Sr–O bond lengths are 2.52 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. All Mn–O bond lengths are 1.99 Å. Cu2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1339664
title: Materials Data on Sr3CaCr2S2O5 (SG:119) by Materials Project

description: 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
DOI: 10.17188/1339665
title: Materials Data on WN by Materials Project

description: NW1 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–N bond distances ranging from 2.16–2.33 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°.
DOI: 10.17188/1339666
title: Materials Data on Sr4CaCr2(SO3)2 (SG:115) by Materials Project

description: 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