Title: Materials Data on CaTi2(HO3)2 by Materials Project

Abstract

CaTi2O4(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Ca–O bond distances ranging from 2.27–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four TiO6 octahedra and an edgeedge with one TiO6 octahedra. Themore » corner-sharing octahedra tilt angles range from 19–66°. There are a spread of Ca–O bond distances ranging from 2.27–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. There are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.76–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.23 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.23 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CaO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–65°. There are a spread of Ti–O bond distances ranging from 1.80–2.24 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–67°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.73 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share a cornercorner with one OCa2TiH tetrahedra, corners with two equivalent OCaTi3 trigonal pyramids, and an edgeedge with one OCaTi3 trigonal pyramid. In the second O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share a cornercorner with one OCa2TiH tetrahedra, corners with two equivalent OCaTi3 trigonal pyramids, and an edgeedge with one OCaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share a cornercorner with one OCa2TiH tetrahedra, corners with two equivalent OCaTi3 trigonal pyramids, and an edgeedge with one OCaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share a cornercorner with one OCa2TiH tetrahedra, corners with two equivalent OCaTi3 trigonal pyramids, and an edgeedge with one OCaTi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with three OCaTi2H tetrahedra and corners with two equivalent OCaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with four OCaTi2H tetrahedra and corners with two equivalent OCaTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with three OCaTi2H tetrahedra and corners with two equivalent OCaTi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ti4+ atoms to form distorted OCaTi3 trigonal pyramids that share corners with four OCaTi2H tetrahedra and corners with two equivalent OCaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Ti4+ at« less

Authors:

The Materials Project

Publication Date:

2017-05-11

Other Number(s):

mp-709021

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; CaTi2(HO3)2; Ca-H-O-Ti

OSTI Identifier:

1286565

DOI:

https://doi.org/10.17188/1286565