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Title: Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project

Abstract

Ti9Ni2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.83 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fifth Timore » site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 2.99 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.53 Å) and two longer (2.99 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.53 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom.« less

Publication Date:
Other Number(s):
mp-1199093
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; Ti9Ni2(B4Ru9)2; B-Ni-Ru-Ti
OSTI Identifier:
1707437
DOI:
https://doi.org/10.17188/1707437

Citation Formats

The Materials Project. Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707437.
The Materials Project. Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707437
The Materials Project. 2020. "Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707437. https://www.osti.gov/servlets/purl/1707437. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1707437,
title = {Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti9Ni2(Ru9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.83 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 2.99 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.53 Å) and two longer (2.99 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.53 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom.},
doi = {10.17188/1707437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}