cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281591
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eleven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281592
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of eleven CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281593
title: Materials Data on KNd3Te8 by Materials Project

description: KNd3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.95 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.34 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.44 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Nd–Te bond distances ranging from 3.22–3.33 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.30 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Nd3+, and two equivalent Te+1.25- atoms. In the sixth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Nd3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 2.91–3.41 Å. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Nd3+, and three Te+1.25- atoms.
DOI: 10.17188/1281594
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281595
title: Materials Data on Cu2BiAsO6 by Materials Project

description: Cu2BiAsO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.50 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.88 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO5 square pyramids. There is two shorter (1.70 Å) and two longer (1.77 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Bi3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCu2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one As5+ atom.
DOI: 10.17188/1281596
title: Materials Data on Cs3Re3(SI)4 by Materials Project

description: Cs3Re3(SI)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to four equivalent S2- and six I1- atoms. All Cs–S bond lengths are 3.72 Å. There are two shorter (4.05 Å) and four longer (4.10 Å) Cs–I bond lengths. Re3+ is bonded to four equivalent S2- and one I1- atom to form edge-sharing ReS4I square pyramids. All Re–S bond lengths are 2.43 Å. The Re–I bond length is 2.83 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Re3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded to six equivalent Cs1+ atoms to form distorted corner-sharing ICs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1281597
title: Materials Data on KAl(SO4)2 by Materials Project

description: KAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (2.99 Å) and six longer (3.27 Å) K–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.
DOI: 10.17188/1281598
title: Materials Data on Ta5AuS by Materials Project

description: AuTa5S crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 3.02 Å. Both Ta–Au bond lengths are 3.11 Å. Both Ta–S bond lengths are 2.48 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to two equivalent Ta, two equivalent Au, and two equivalent S atoms. Both Ta–Ta bond lengths are 2.87 Å. Both Ta–Au bond lengths are 2.83 Å. Both Ta–S bond lengths are 2.50 Å. In the third Ta site, Ta is bonded in a distorted q6 geometry to twelve Ta atoms. There are three shorter (2.84 Å) and three longer (2.93 Å) Ta–Ta bond lengths. In the fourth Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Ta and three equivalent Au atoms. All Ta–Au bond lengths are 2.77 Å. Au is bonded in a 9-coordinate geometry to nine Ta atoms. S is bonded to six Ta atoms to form corner-sharing STa6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°.
DOI: 10.17188/1281599
title: Materials Data on Gd3B2(O2F)3 by Materials Project

description: Gd3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. There are one shorter (2.29 Å) and one longer (2.56 Å) Gd–F bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.34–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms.
DOI: 10.17188/1281600
title: Materials Data on KU2F9 by Materials Project

description: KU2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. U4+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing UF7 pentagonal bipyramids. There are a spread of U–F bond distances ranging from 2.09–2.44 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent U4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one U4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one U4+ atom.
DOI: 10.17188/1281601
title: Materials Data on Ba2CaWN4 by Materials Project

description: Ba2CaWN4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.
DOI: 10.17188/1281602
title: Materials Data on Ce3Si2S8Br by Materials Project

description: Ce3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.90–3.32 Å. The Ce–Br bond length is 3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Ce–S bond distances ranging from 2.93–3.12 Å. The Ce–Br bond length is 3.38 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Ce3+ atoms.
DOI: 10.17188/1281605
title: Materials Data on Cs2NaCo(CN)6 by Materials Project

description: Cs2NaCo(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Cs2Na(CN)6 framework. In the Cs2Na(CN)6 framework, Cs1+ is bonded in a 3-coordinate geometry to eight N3- atoms. There are a spread of Cs–N bond distances ranging from 3.30–3.87 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.49 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Na1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Cs1+, one Na1+, and one C+2.33+ atom.
DOI: 10.17188/1281606
title: Materials Data on Sr2P6Rh7 by Materials Project

description: Sr2Rh7P6 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten Rh and eight P atoms. There are a spread of Sr–Rh bond distances ranging from 3.32–3.64 Å. There are a spread of Sr–P bond distances ranging from 3.26–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted tetrahedral geometry to four equivalent Rh and four equivalent P atoms. All Rh–Rh bond lengths are 2.74 Å. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Sr, four equivalent Rh, and four P atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.34–2.46 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sr, three Rh, and four P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.52 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sr, four Rh, and one P atom. The P–P bond length is 2.29 Å. In the second P site, P is bonded in a 7-coordinate geometry to two equivalent Sr and five Rh atoms.
DOI: 10.17188/1281607
title: Materials Data on Gd2Se2O by Materials Project

description: Gd2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.06–3.21 Å. There are one shorter (2.32 Å) and two longer (2.34 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted corner and edge-sharing GdSe5O octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Gd–Se bond distances ranging from 2.84–2.97 Å. The Gd–O bond length is 2.27 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to five Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
DOI: 10.17188/1281608
title: Materials Data on Sr3InRhO6 by Materials Project

description: Sr3InRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent InO6 pentagonal pyramids. All Rh–O bond lengths are 2.09 Å. In3+ is bonded to six equivalent O2- atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All In–O bond lengths are 2.25 Å. O2- is bonded to four equivalent Sr2+, one Rh3+, and one In3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4InRh octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1281609
title: Materials Data on Ca4Zn2Cu3P5 by Materials Project

description: Ca4Cu3Zn2P5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.05 Å) and three longer (3.06 Å) Ca–P bond lengths. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form CaP6 octahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, edges with three equivalent ZnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.93 Å) and three longer (3.06 Å) Ca–P bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.33 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.45 Å) and one longer (2.54 Å) Zn–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six Ca2+ and three equivalent Cu1+ atoms. In the second P3- site, P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form distorted edge-sharing PCa3Zn4 pentagonal bipyramids. In the third P3- site, P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1281610
title: Materials Data on Dy2Fe3Si5 by Materials Project

description: Dy2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.78–3.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.35–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.64 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Fe2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Fe2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Dy3+, four Fe2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1281611
title: Materials Data on Cs2Zr(SiO3)3 by Materials Project

description: Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.35 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Zr–O bond lengths are 2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1281613
title: Materials Data on Lu2Si5Ru3 by Materials Project

description: Lu2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.81–3.13 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing RuSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ru–Si bond distances ranging from 2.43–2.49 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.40 Å) and two longer (2.65 Å) Ru–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Ru2+, and four Si+2.40- atoms. There are two shorter (2.56 Å) and two longer (2.79 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Ru2+, and one Si+2.40- atom. The Si–Si bond length is 2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Lu3+, four Ru2+, and two equivalent Si+2.40- atoms.