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Title: Materials Data on CaIn2(PO4)3 by Materials Project

Abstract

CaIn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five InO6 octahedra. The corner-sharing octahedramore » tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one In, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two In, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.« less

Publication Date:
Other Number(s):
mp-1200915
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; CaIn2(PO4)3; Ca-In-O-P
OSTI Identifier:
1743958
DOI:
https://doi.org/10.17188/1743958

Citation Formats

The Materials Project. Materials Data on CaIn2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743958.
The Materials Project. Materials Data on CaIn2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1743958
The Materials Project. 2020. "Materials Data on CaIn2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1743958. https://www.osti.gov/servlets/purl/1743958. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1743958,
title = {Materials Data on CaIn2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaIn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one In, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two In, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.},
doi = {10.17188/1743958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}