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DOE OSTI2020

Materials Data on Nb2P by Materials Project

PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.59–2.98 Å. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.67 Å) Nb–P bond lengths. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.61–2.88 Å. In the fifth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.48–2.62 Å. In the sixth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Nb–P bond lengths. In the seventh Nb site, Nb is bonded in a 3-coordinate geometry to three P atoms. There are two shorter (2.51 Å) and one longer (2.70 Å) Nb–P bond lengths. In the eighth Nb site, Nb is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing NbP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.55 Å) Nb–P bond lengths. In the ninth Nb site, Nb is bonded in a distorted linear geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.66 Å. In the tenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.66 Å. In the eleventh Nb site, Nb is bonded in a distorted T-shaped geometry to three P atoms. There are two shorter (2.65 Å) and one longer (2.76 Å) Nb–P bond lengths. In the twelfth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Nb–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth P site, P is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing PNb7 pentagonal bipyramids. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Nb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb2P by Materials Project

PNb2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted water-like geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.54 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to two Nb and four P atoms. There are one shorter (2.45 Å) and one longer (2.61 Å) Nb–Nb bond lengths. There are two shorter (2.69 Å) and two longer (3.09 Å) Nb–P bond lengths. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to three P atoms. There are one shorter (2.62 Å) and two longer (2.63 Å) Nb–P bond lengths. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.68 Å) Nb–P bond lengths. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.43–2.70 Å. In the sixth Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent P atoms. Both Nb–P bond lengths are 2.72 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.98 Å. In the eighth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent P atoms. All Nb–P bond lengths are 2.76 Å. In the ninth Nb site, Nb is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Nb–P bond distances ranging from 2.53–2.83 Å. In the tenth Nb site, Nb is bonded to two equivalent Nb and four P atoms to form corner-sharing NbNb2P4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–Nb bond lengths are 1.99 Å. There are two shorter (2.50 Å) and two longer (2.97 Å) Nb–P bond lengths. In the eleventh Nb site, Nb is bonded in a 1-coordinate geometry to two equivalent Nb and one P atom. The Nb–P bond length is 2.52 Å. In the twelfth Nb site, Nb is bonded in a 2-coordinate geometry to four Nb atoms. There are five inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the second P site, P is bonded in a 6-coordinate geometry to six Nb atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Nb atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Nb atoms.

36 MATERIALS SCIENCE↗