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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaWN3 by Materials Project

CaWN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to seven N+2.67- atoms to form distorted CaN7 pentagonal bipyramids that share corners with five equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, edges with two equivalent WN5 trigonal bipyramids, and faces with three equivalent CaN7 pentagonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.69 Å. W6+ is bonded to five N+2.67- atoms to form distorted WN5 trigonal bipyramids that share corners with five equivalent CaN7 pentagonal bipyramids, corners with two equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, and edges with two equivalent WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.80–2.12 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.33 Å. In the third N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NCaW3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2WN2 by Materials Project

Ca2WN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length is 1.93 Å. There are a spread of W–N bond distances ranging from 1.66–2.66 Å. In the second W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. There are a spread of W–N bond distances ranging from 1.65–2.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two W2+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(WN)2 by Materials Project

Ca(WN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(WN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.33 Å. W2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both W–N bond lengths are 1.92 Å. N3- is bonded to two equivalent Ca2+ and two equivalent W2+ atoms to form corner-sharing NCa2W2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3W3N5 by Materials Project

Ca3W3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.27–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 tetrahedra that share corners with two equivalent WN4 trigonal pyramids and an edgeedge with one CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.30–2.50 Å. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of W–N bond distances ranging from 1.92–2.18 Å. In the second W3+ site, W3+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (2.01 Å) and two longer (2.09 Å) W–N bond lengths. In the third W3+ site, W3+ is bonded to four N3- atoms to form WN4 trigonal pyramids that share corners with two equivalent CaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–2.14 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and three W3+ atoms to form distorted NCa3W3 octahedra that share corners with five NCa3W2 trigonal bipyramids, corners with two equivalent NCa3W trigonal pyramids, an edgeedge with one NCa3W3 octahedra, and edges with two NCa3W2 trigonal bipyramids. In the second N3- site, N3- is bonded to three Ca2+ and one W3+ atom to form distorted NCa3W trigonal pyramids that share corners with two equivalent NCa3W3 octahedra, corners with five NCa3W2 trigonal bipyramids, an edgeedge with one NCa2W3 trigonal bipyramid, and an edgeedge with one NCa3W trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–62°. In the third N3- site, N3- is bonded to three Ca2+ and two equivalent W3+ atoms to form NCa3W2 trigonal bipyramids that share corners with two equivalent NCa3W3 octahedra, a cornercorner with one NCa2W3 trigonal bipyramid, corners with four equivalent NCa3W trigonal pyramids, an edgeedge with one NCa3W3 octahedra, and edges with two equivalent NCa3W2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–46°. In the fourth N3- site, N3- is bonded to two Ca2+ and three W3+ atoms to form NCa2W3 trigonal bipyramids that share corners with three equivalent NCa3W3 octahedra, a cornercorner with one NCa3W2 trigonal bipyramid, a cornercorner with one NCa3W trigonal pyramid, an edgeedge with one NCa3W3 octahedra, an edgeedge with one NCa2W3 trigonal bipyramid, and an edgeedge with one NCa3W trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–64°. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2WN2 by Materials Project

Ca2WN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.47–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.71 Å. W2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.84 Å) and one longer (1.89 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one W2+ atom to form a mixture of corner and edge-sharing NCa5W octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one W2+ atom.

36 MATERIALS SCIENCE↗