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Title: Materials Data on Rb2Tb10C4Br19 by Materials Project

Abstract

Rb2Tb10C4Br19 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.65–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.63–4.21 Å. There are five inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to two equivalent C+3.50- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbC2Br5 pentagonal bipyramids, an edgeedge with one TbC4Br4 hexagonal bipyramid, edges with three equivalent TbCBr5 octahedra, a faceface with one TbC4Br4 hexagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. There are one shorter (2.48 Å) and one longer (2.52 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.76–3.16 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to one C+3.50- and five Br1- atoms to form distorted TbCBr5 octahedra that share a cornercorner with one TbC4Br4 hexagonal bipyramid, a cornercorner with one TbC2Br5 pentagonalmore » bipyramid, edges with two equivalent TbC4Br4 hexagonal bipyramids, an edgeedge with one TbCBr5 octahedra, and edges with two equivalent TbC2Br5 pentagonal bipyramids. The Tb–C bond length is 2.19 Å. There are a spread of Tb–Br bond distances ranging from 2.80–3.14 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to four C+3.50- and four Br1- atoms to form distorted TbC4Br4 hexagonal bipyramids that share a cornercorner with one TbCBr5 octahedra, edges with four TbCBr5 octahedra, edges with two TbC2Br5 pentagonal bipyramids, a faceface with one TbC4Br4 hexagonal bipyramid, and faces with two TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Tb–C bond distances ranging from 2.59–2.63 Å. There are a spread of Tb–Br bond distances ranging from 2.93–3.08 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to two equivalent C+3.50- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbC4Br4 hexagonal bipyramid, edges with two equivalent TbCBr5 octahedra, a faceface with one TbC4Br4 hexagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. Both Tb–C bond lengths are 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.18 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to one C+3.50- and five Br1- atoms to form TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, edges with two equivalent TbC4Br4 hexagonal bipyramids, an edgeedge with one TbCBr5 octahedra, and edges with three equivalent TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. The Tb–C bond length is 2.22 Å. There are a spread of Tb–Br bond distances ranging from 2.79–3.07 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one C+3.50- atom. The C–C bond length is 1.43 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one C+3.50- atom. The C–C bond length is 1.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.10+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Tb+3.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Tb+3.10+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Tb+3.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms.« less

Publication Date:
Other Number(s):
mp-569962
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; Rb2Tb10C4Br19; Br-C-Rb-Tb
OSTI Identifier:
1275390
DOI:
10.17188/1275390

Citation Formats

The Materials Project. Materials Data on Rb2Tb10C4Br19 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1275390.
The Materials Project. Materials Data on Rb2Tb10C4Br19 by Materials Project. United States. doi:10.17188/1275390.
The Materials Project. 2014. "Materials Data on Rb2Tb10C4Br19 by Materials Project". United States. doi:10.17188/1275390. https://www.osti.gov/servlets/purl/1275390. Pub date:Tue Feb 25 00:00:00 EST 2014
@article{osti_1275390,
title = {Materials Data on Rb2Tb10C4Br19 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Tb10C4Br19 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.65–4.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.63–4.21 Å. There are five inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to two equivalent C+3.50- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbC2Br5 pentagonal bipyramids, an edgeedge with one TbC4Br4 hexagonal bipyramid, edges with three equivalent TbCBr5 octahedra, a faceface with one TbC4Br4 hexagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. There are one shorter (2.48 Å) and one longer (2.52 Å) Tb–C bond lengths. There are a spread of Tb–Br bond distances ranging from 2.76–3.16 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to one C+3.50- and five Br1- atoms to form distorted TbCBr5 octahedra that share a cornercorner with one TbC4Br4 hexagonal bipyramid, a cornercorner with one TbC2Br5 pentagonal bipyramid, edges with two equivalent TbC4Br4 hexagonal bipyramids, an edgeedge with one TbCBr5 octahedra, and edges with two equivalent TbC2Br5 pentagonal bipyramids. The Tb–C bond length is 2.19 Å. There are a spread of Tb–Br bond distances ranging from 2.80–3.14 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to four C+3.50- and four Br1- atoms to form distorted TbC4Br4 hexagonal bipyramids that share a cornercorner with one TbCBr5 octahedra, edges with four TbCBr5 octahedra, edges with two TbC2Br5 pentagonal bipyramids, a faceface with one TbC4Br4 hexagonal bipyramid, and faces with two TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Tb–C bond distances ranging from 2.59–2.63 Å. There are a spread of Tb–Br bond distances ranging from 2.93–3.08 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to two equivalent C+3.50- and five Br1- atoms to form distorted TbC2Br5 pentagonal bipyramids that share corners with two TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, an edgeedge with one TbC4Br4 hexagonal bipyramid, edges with two equivalent TbCBr5 octahedra, a faceface with one TbC4Br4 hexagonal bipyramid, and a faceface with one TbC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–57°. Both Tb–C bond lengths are 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.18 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to one C+3.50- and five Br1- atoms to form TbCBr5 octahedra that share a cornercorner with one TbCBr5 octahedra, a cornercorner with one TbC2Br5 pentagonal bipyramid, edges with two equivalent TbC4Br4 hexagonal bipyramids, an edgeedge with one TbCBr5 octahedra, and edges with three equivalent TbC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. The Tb–C bond length is 2.22 Å. There are a spread of Tb–Br bond distances ranging from 2.79–3.07 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one C+3.50- atom. The C–C bond length is 1.43 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one C+3.50- atom. The C–C bond length is 1.43 Å. There are eleven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb+3.10+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Tb+3.10+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Tb+3.10+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Tb+3.10+ atoms. In the tenth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four Tb+3.10+ atoms. In the eleventh Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three Tb+3.10+ atoms.},
doi = {10.17188/1275390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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