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Title: Materials Data on Li6P6H8O23 by Materials Project

Abstract

(Li3P3H4O11)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Li3P3H4O11 framework. In the Li3P3H4O11 framework, there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.33 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å.more » In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. In the sixth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.90–1.95 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two H atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li and two H atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two H atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two H atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224499
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li6P6H8O23; H-Li-O-P
OSTI Identifier:
1705537
DOI:
https://doi.org/10.17188/1705537

Citation Formats

The Materials Project. Materials Data on Li6P6H8O23 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705537.
The Materials Project. Materials Data on Li6P6H8O23 by Materials Project. United States. doi:https://doi.org/10.17188/1705537
The Materials Project. 2019. "Materials Data on Li6P6H8O23 by Materials Project". United States. doi:https://doi.org/10.17188/1705537. https://www.osti.gov/servlets/purl/1705537. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1705537,
title = {Materials Data on Li6P6H8O23 by Materials Project},
author = {The Materials Project},
abstractNote = {(Li3P3H4O11)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Li3P3H4O11 framework. In the Li3P3H4O11 framework, there are six inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.33 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.91–1.96 Å. In the sixth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.90–1.95 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with three LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two H atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li and two H atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two H atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two H atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Li and one P atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Li and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom.},
doi = {10.17188/1705537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}