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Title: Materials Data on AgPO4 by Materials Project

Abstract

AgPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.38 Å. In the second Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.41 Å. In the third Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.39 Å. In the fourth Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.04–2.12 Å. In the fifth Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.40 Å. In the sixth Ag3+ site,more » Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.51 Å. In the seventh Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.48 Å. In the eighth Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ag–O bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-9679
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; AgPO4; Ag-O-P
OSTI Identifier:
1323719
DOI:
https://doi.org/10.17188/1323719

Citation Formats

The Materials Project. Materials Data on AgPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1323719.
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The Materials Project. Materials Data on AgPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1323719
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The Materials Project. 2020. "Materials Data on AgPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1323719. https://www.osti.gov/servlets/purl/1323719. Pub date:Mon Aug 03 00:00:00 EDT 2020
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@article{osti_1323719,
title = {Materials Data on AgPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {AgPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.38 Å. In the second Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.41 Å. In the third Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.39 Å. In the fourth Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.04–2.12 Å. In the fifth Ag3+ site, Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.06–2.40 Å. In the sixth Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.51 Å. In the seventh Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.48 Å. In the eighth Ag3+ site, Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ag–O bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag3+ and one P5+ atom.},
doi = {10.17188/1323719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1323719
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