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Title: Materials Data on SrCa3Zr16(PO4)24 by Materials Project

Abstract

SrCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.55 Å) and two longer (2.56 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.50 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are amore » spread of Zr–O bond distances ranging from 2.08–2.13 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.17 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.08 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.« less

Publication Date:
Other Number(s):
mp-1218319
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SrCa3Zr16(PO4)24; Ca-O-P-Sr-Zr
OSTI Identifier:
1656422
DOI:
https://doi.org/10.17188/1656422

Citation Formats

The Materials Project. Materials Data on SrCa3Zr16(PO4)24 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656422.
The Materials Project. Materials Data on SrCa3Zr16(PO4)24 by Materials Project. United States. doi:https://doi.org/10.17188/1656422
The Materials Project. 2019. "Materials Data on SrCa3Zr16(PO4)24 by Materials Project". United States. doi:https://doi.org/10.17188/1656422. https://www.osti.gov/servlets/purl/1656422. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656422,
title = {Materials Data on SrCa3Zr16(PO4)24 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.55 Å) and two longer (2.56 Å) Sr–O bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Ca–O bond lengths are 2.50 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.17 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. There are nine inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. The O–Zr bond length is 2.08 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. The O–Zr bond length is 2.19 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Sr, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.},
doi = {10.17188/1656422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}