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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3ReB4 by Materials Project

V3ReB4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.32 Å. In the second V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.48 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.24–2.35 Å. Re3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Re–B bond distances ranging from 2.28–2.37 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six V3+, one Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five V3+, two equivalent Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three V3+, four equivalent Re3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven V3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VRe11B4 by Materials Project

VRe11B4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two VRe11B4 sheets oriented in the (0, 1, 0) direction. V is bonded in a 2-coordinate geometry to four equivalent Re and two equivalent B atoms. All V–Re bond lengths are 2.73 Å. Both V–B bond lengths are 2.22 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.56 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.26 Å) and one longer (2.58 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to two equivalent V and three B atoms. There are two shorter (2.28 Å) and one longer (2.46 Å) Re–B bond lengths. In the fourth Re site, Re is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.22 Å. In the sixth Re site, Re is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Re–B bond lengths are 2.24 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 2-coordinate geometry to two equivalent V and six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to eight Re atoms. In the third B site, B is bonded in a 6-coordinate geometry to eight Re atoms.

36 MATERIALS SCIENCE↗