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Title: Materials Data on Ca5TiSn4(BO3)10 by Materials Project

Abstract

Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ca–O bond distances ranging from 2.39–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are five shorter (2.38 Å) and one longer (2.39 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.37 Å) and four longer (2.46 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is four shorter (1.99 Å)more » and two longer (2.00 Å) Ti–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and five longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1227225
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; Ca5TiSn4(BO3)10; B-Ca-O-Sn-Ti
OSTI Identifier:
1757503
DOI:
https://doi.org/10.17188/1757503

Citation Formats

The Materials Project. Materials Data on Ca5TiSn4(BO3)10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757503.
The Materials Project. Materials Data on Ca5TiSn4(BO3)10 by Materials Project. United States. doi:https://doi.org/10.17188/1757503
The Materials Project. 2020. "Materials Data on Ca5TiSn4(BO3)10 by Materials Project". United States. doi:https://doi.org/10.17188/1757503. https://www.osti.gov/servlets/purl/1757503. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757503,
title = {Materials Data on Ca5TiSn4(BO3)10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ca–O bond distances ranging from 2.39–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are five shorter (2.38 Å) and one longer (2.39 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.37 Å) and four longer (2.46 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and five longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom.},
doi = {10.17188/1757503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}