Title: Materials Data on GaAsO4 by Materials Project

Abstract

GaAsO4 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ga–O bond distances ranging from 1.91–2.18 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms tomore » form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ga–O bond distances ranging from 1.93–2.16 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.93–2.15 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. There are nine inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the fourth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the sixth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of As–O bond distances ranging from 1.85–1.94 Å. In the seventh As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Jul 15 00:00:00 EDT 2020

Other Number(s):

mp-531272

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; GaAsO4; As-Ga-O

OSTI Identifier:

1263311

DOI:

https://doi.org/10.17188/1263311