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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Ni12P7 by Materials Project

Li2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.76 Å. In the second Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.73 Å. There are four inequivalent Ni+1.58+ sites. In the first Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.31 Å. In the second Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.27 Å. In the third Ni+1.58+ site, Ni+1.58+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Ni–P bond lengths. In the fourth Ni+1.58+ site, Ni+1.58+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.58+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.58+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Li1+ and seven Ni+1.58+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiP)2 by Materials Project

Li(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to eight equivalent P+2.50- atoms to form LiP8 hexagonal bipyramids that share corners with sixteen equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, edges with eight equivalent NiP4 tetrahedra, and faces with four equivalent LiP8 hexagonal bipyramids. All Li–P bond lengths are 2.88 Å. Ni2+ is bonded to four equivalent P+2.50- atoms to form NiP4 tetrahedra that share corners with eight equivalent LiP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with four equivalent LiP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P+2.50- is bonded in a 9-coordinate geometry to four equivalent Li1+, four equivalent Ni2+, and one P+2.50- atom. The P–P bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi3P2 by Materials Project

LiNi3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.84 Å. In the second Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.54 Å. In the third Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.44–2.55 Å. In the fourth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.70–2.75 Å. In the fifth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.78 Å. In the sixth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two NiP5 square pyramids, corners with three LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to five P3- atoms to form LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.45–2.55 Å. In the ninth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.41–2.55 Å. In the tenth Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent LiP5 square pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.72–2.76 Å. In the eleventh Li1+ site, Li1+ is bonded to six P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with two equivalent NiP5 square pyramids, corners with four LiP5 square pyramids, corners with twelve NiP4 tetrahedra, an edgeedge with one LiP5 square pyramid, an edgeedge with one NiP5 square pyramid, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. There are a spread of Li–P bond distances ranging from 2.71–2.76 Å. In the twelfth Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one LiP5 square pyramid, edges with two equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.42–2.55 Å. There are thirty inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.30 Å. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.29 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.18–2.29 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, a cornercorner with one NiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.22–2.27 Å. In the fifth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the sixth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.29 Å) Ni–P bond lengths. In the seventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.29 Å. In the eighth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the ninth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.33–2.75 Å. In the tenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.28 Å. In the eleventh Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with three NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.29 Å. In the twelfth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, an edgeedge with one NiP5 square pyramid, edges with two LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. In the fourteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fifteenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the sixteenth Ni+1.67+ site, Ni+1.67+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.32–2.72 Å. In the seventeenth Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, a cornercorner with one LiP5 square pyramid, corners with ten NiP4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiP by Materials Project

LiNiP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent P3- atoms to form distorted LiP5 trigonal bipyramids that share corners with twelve equivalent NiP4 tetrahedra, corners with four equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with eight equivalent LiP5 trigonal bipyramids. There are one shorter (2.57 Å) and four longer (2.73 Å) Li–P bond lengths. Ni2+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with four equivalent NiP4 tetrahedra, corners with twelve equivalent LiP5 trigonal bipyramids, edges with four equivalent NiP4 tetrahedra, and edges with four equivalent LiP5 trigonal bipyramids. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ni9P7 by Materials Project

Li5Ni9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five P3- atoms to form distorted LiP5 square pyramids that share corners with four LiP6 pentagonal pyramids, corners with four equivalent LiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent LiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.42–2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.77 Å. In the third Li1+ site, Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with six equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent LiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.76 Å. There are three inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one LiP6 pentagonal pyramid, edges with four equivalent LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.28 Å. In the second Ni+1.78+ site, Ni+1.78+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with two equivalent LiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, edges with two equivalent LiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LiP6 pentagonal pyramids, corners with four equivalent LiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three LiP6 pentagonal pyramids, an edgeedge with one LiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.30 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Li1+ and six Ni+1.78+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three equivalent Ni+1.78+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Li1+ and five Ni+1.78+ atoms.

36 MATERIALS SCIENCE↗