DOI: 10.17188/1687060
title: Materials Data on La4Zr8Ni15As16 by Materials Project

description: La4Zr8Ni15As16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of La–As bond distances ranging from 3.03–3.12 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of La–As bond distances ranging from 3.06–3.47 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. There are eight inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, an edgeedge with one ZrAs5 square pyramid, edges with four NiAs4 tetrahedra, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.85 Å. In the second Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the third Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.83 Å. In the fourth Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with five NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Zr–As bond distances ranging from 2.74–2.83 Å. In the sixth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. In the seventh Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Zr–As bond distances ranging from 2.71–2.82 Å. In the eighth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. There are fifteen inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ZrAs5 square pyramid, edges with two equivalent ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent ZrAs5 square pyramids, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–As bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.48 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with eight NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Ni–As bond distances ranging from 2.44–2.46 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs5 square pyramid, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are three shorter (2.46 Å) and one longer (2.48 Å) Ni–As bond lengths. In the tenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eleventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, and an edgeedge with one NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.47 Å. In the twelfth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.44–2.48 Å. In the thirteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.40–2.46 Å. In the fourteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.39–2.46 Å. In the fifteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–As bond distances ranging from 2.40–2.45 Å. There are sixteen inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fifth As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the seventh As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the ninth As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+,