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Title: Materials Data on Ca4Si3(BO4)5 by Materials Project

Abstract

Ca4Si3(BO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercornermore » with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Ca, one B, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227192
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; Ca4Si3(BO4)5; B-Ca-O-Si
OSTI Identifier:
1748637
DOI:
https://doi.org/10.17188/1748637

Citation Formats

The Materials Project. Materials Data on Ca4Si3(BO4)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748637.
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The Materials Project. Materials Data on Ca4Si3(BO4)5 by Materials Project. United States. doi:https://doi.org/10.17188/1748637
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The Materials Project. 2020. "Materials Data on Ca4Si3(BO4)5 by Materials Project". United States. doi:https://doi.org/10.17188/1748637. https://www.osti.gov/servlets/purl/1748637. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1748637,
title = {Materials Data on Ca4Si3(BO4)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Si3(BO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Ca, one B, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom.},
doi = {10.17188/1748637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1748637
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