Materials Data on LiZnBO3 by Materials Project
LiZnBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.65 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with three ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.38 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.75 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.65 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.02 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.16 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.15 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.23 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. In the eighth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.68 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.39–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Zn2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+, two Zn2+, and one B3+ atom to form distorted corner-sharing OLiZn2B tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Zn2+, and one B3+ atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Zn2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one B3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1291171
- Report Number(s):
- mp-758855
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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