NbReSi crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 11-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. In the third Nb site, Nb(3) is bonded in a 11-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 10-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Re(2), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Re site, Re(2) is bonded in a 13-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Re(1), two equivalent Re(2), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), two equivalent Re(1), and four equivalent Re(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Re(1), and two equivalent Re(2) atoms.
NbReSi crystallizes in the orthorhombic Ima2 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 11-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. Both Nb(1)-Re(1) bond lengths are 2.88 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Nb(1)-Re(2) bond lengths. The Nb(1)-Si(1) bond length is 2.95 Å. There are two shorter (2.65 Å) and two longer (2.70 Å) Nb(1)-Si(2) bond lengths. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. Both Nb(2)-Re(1) bond lengths are 3.04 Å. There are two shorter (2.93 Å) and two longer (3.16 Å) Nb(2)-Re(2) bond lengths. The Nb(2)-Si(1) bond length is 2.64 Å. There are two shorter (2.64 Å) and two longer (2.70 Å) Nb(2)-Si(2) bond lengths. In the third Nb site, Nb(3) is bonded in a 11-coordinate geometry to two equivalent Re(1), four equivalent Re(2), one Si(1), and four equivalent Si(2) atoms. Both Nb(3)-Re(1) bond lengths are 2.86 Å. There are two shorter (2.87 Å) and two longer (3.11 Å) Nb(3)-Re(2) bond lengths. The Nb(3)-Si(1) bond length is 2.70 Å. There are two shorter (2.67 Å) and two longer (2.69 Å) Nb(3)-Si(2) bond lengths. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 10-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Re(2), two equivalent Si(1), and two equivalent Si(2) atoms. Both Re(1)-Re(2) bond lengths are 2.93 Å. Both Re(1)-Si(1) bond lengths are 2.50 Å. Both Re(1)-Si(2) bond lengths are 2.58 Å. In the second Re site, Re(2) is bonded in a 13-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Re(1), two equivalent Re(2), two equivalent Si(1), and two equivalent Si(2) atoms. There is one shorter (2.97 Å) and one longer (3.02 Å) Re(2)-Re(2) bond length. There is one shorter (2.43 Å) and one longer (2.44 Å) Re(2)-Si(1) bond length. There is one shorter (2.54 Å) and one longer (2.55 Å) Re(2)-Si(2) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(1), one Nb(2), one Nb(3), two equivalent Re(1), and four equivalent Re(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), one Re(1), and two equivalent Re(2) atoms.