Materials Data on LiNbAs2 by Materials Project

Abstract

LiNbAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Li–As bond distances ranging from 2.53–2.93 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Li–As bond distances ranging from 2.66–2.96 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Li–As bond distances ranging from 2.64–2.94 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Li–As bond distances ranging from 2.64–3.03 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four As3- atoms. All Li–As bond lengths are 2.70 Å. In the sixth Li1+ site, Li1+ is bonded to five As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with four NbAs6 pentagonal pyramids, corners with four equivalent LiAs5 trigonal bipyramids, edges with two equivalent NbAs6 pentagonal pyramids, edges with two equivalent LiAs5 trigonal bipyramids, and a faceface with one NbAs6 pentagonal pyramid. There are a spread of Li–As bond distances ranging from 2.64–2.73 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six As3- atoms to form distorted NbAs6 pentagonal pyramids that share corners with eight NbAs6 pentagonal pyramids, corners with two equivalent LiAs5 trigonal bipyramids, edges with four NbAs6 pentagonal pyramids, edges with two equivalent LiAs5 trigonal bipyramids, a faceface with one NbAs6 pentagonal pyramid, and a faceface with one LiAs5 trigonal bipyramid. There are a spread of Nb–As bond distances ranging from 2.61–2.71 Å. In the second Nb5+ site, Nb5+ is bonded to six As3- atoms to form distorted NbAs6 pentagonal pyramids that share corners with ten NbAs6 pentagonal pyramids, corners with two equivalent LiAs5 trigonal bipyramids, edges with six NbAs6 pentagonal pyramids, and faces with two NbAs6 pentagonal pyramids. There are a spread of Nb–As bond distances ranging from 2.58–2.67 Å. In the third Nb5+ site, Nb5+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing NbAs6 pentagonal pyramids. There are a spread of Nb–As bond distances ranging from 2.66–2.68 Å. In the fourth Nb5+ site, Nb5+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing NbAs6 pentagonal pyramids. There are a spread of Nb–As bond distances ranging from 2.63–2.67 Å. In the fifth Nb5+ site, Nb5+ is bonded to six As3- atoms to form a mixture of distorted corner, edge, and face-sharing NbAs6 pentagonal pyramids. There are three shorter (2.65 Å) and three longer (2.67 Å) Nb–As bond lengths. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Nb–As bond distances ranging from 2.62–2.69 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the second As3- site, As3- is bonded to two equivalent Li1+ and four Nb5+ atoms to form distorted AsLi2Nb4 pentagonal pyramids that share corners with eight AsLi2Nb4 pentagonal pyramids, edges with four AsLi2Nb4 pentagonal pyramids, and a faceface with one AsNb6 pentagonal pyramid. In the third As3- site, As3- is bonded to six Nb5+ atoms to form a mixture of distorted corner, edge, and face-sharing AsNb6 pentagonal pyramids. In the fourth As3- site, As3- is bonded to six Nb5+ atoms to form distorted AsNb6 pentagonal pyramids that share corners with twelve AsLi2Nb4 pentagonal pyramids, edges with six AsNb6 pentagonal pyramids, and faces with two AsNb6 pentagonal pyramids. In the fifth As3- site, As3- is bonded to six Nb5+ atoms to form a mixture of distorted corner, edge, and face-sharing AsNb6 pentagonal pyramids. In the sixth As3- site, As3- is bonded to six Nb5+ atoms to form a mixture of distorted corner, edge, and face-sharing AsNb6 pentagonal pyramids. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to one Li1+ and five Nb5+ atoms. In the eighth As3- site, As3- is bonded in a 2-coordinate geometry to four Li1+, two equivalent Nb5+, and two equivalent As3- atoms. Both As–As bond lengths are 2.57 Å. In the ninth As3- site, As3- is bonded in a 4-coordinate geometry to four Li1+ and two equivalent As3- atoms. In the tenth As3- site, As3- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent As3- atoms. Both As–As bond lengths are 2.68 Å. In the eleventh As3- site, As3- is bonded in a 4-coordinate geometry to five Li1+ and four As3- atoms. Both As–As bond lengths are 2.61 Å. In the twelfth As3- site, As3- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As3- atoms.