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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(PN2)2 by Materials Project

Ba(PN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.83–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.05 Å) and six longer (3.40 Å) Ba–N bond lengths. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr2(PN2)6 by Materials Project

BaSr2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (3.01 Å) and six longer (3.23 Å) Ba–N bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.73–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of P–N bond distances ranging from 1.64–1.66 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Sr2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2(PN2)6 by Materials Project

BaCa2(PN2)6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent PN4 tetrahedra and edges with six equivalent PN4 tetrahedra. There are six shorter (2.99 Å) and six longer (3.09 Å) Ba–N bond lengths. Ca2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ca–N bond distances ranging from 2.60–2.88 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent PN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Ca2+, and two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(PN2)2 by Materials Project

Sr(PN2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.22 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.90 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.69–2.90 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.61 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) P–N bond length. In the third P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. In the fourth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.66 Å. In the fifth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the sixth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) P–N bond length. In the seventh P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. In the eighth P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.66 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Sr2+ and two P5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one Sr2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the eighth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and two P5+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and two P5+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Sr2+ and two P5+ atoms. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two P5+ atoms. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Sr2+ and two P5+ atoms. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd(PN2)4 by Materials Project

LiNd(PN2)4 is Chalcostibite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. Nd3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.61 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) P–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Nd3+, and two P5+ atoms. In the second N3- site, N3- is bonded to one Li1+, one Nd3+, and two P5+ atoms to form distorted edge-sharing NLiNdP2 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two equivalent P5+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PN2 by Materials Project

PN2 is quartz (alpha)-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. P5+ is bonded to four N+2.50- atoms to form corner-sharing PN4 tetrahedra. All P–N bond lengths are 1.61 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(PN2)2 by Materials Project

BeP2N4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with eight PN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.73–1.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) P–N bond length. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent BeN4 tetrahedra and corners with four PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two equivalent P5+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Be2+ and two P5+ atoms.

36 MATERIALS SCIENCE↗