cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725150
title: Materials Data on Co3P2(H2O5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725151
title: Materials Data on TlInHg2 by Materials Project

description: Hg2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hg2TlIn ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to one Tl and one In atom. The Hg–Tl bond length is 3.11 Å. The Hg–In bond length is 3.03 Å. Tl is bonded in a linear geometry to two equivalent Hg atoms. In is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1725152
title: Materials Data on ZnCr2O5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725153
title: Materials Data on KCe(MoO4)2 by Materials Project

description: KCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.70 Å) and four longer (2.72 Å) K–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.54 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ce3+, and one Mo6+ atom.
DOI: 10.17188/1725154
title: Materials Data on Si9C8NO19 by Materials Project

description: C8NSi9O19 is Low Tridymite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two C8N clusters and one Si9O19 sheet oriented in the (0, 1, 0) direction. In each C8N cluster, there are four inequivalent C+0.62+ sites. In the first C+0.62+ site, C+0.62+ is bonded in a distorted single-bond geometry to one C+0.62+ and one N3- atom. The C–C bond length is 1.31 Å. The C–N bond length is 1.59 Å. In the second C+0.62+ site, C+0.62+ is bonded in a distorted linear geometry to two C+0.62+ atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) C–C bond length. In the third C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ atom. In the fourth C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ and one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 4-coordinate geometry to four C+0.62+ atoms. In the Si9O19 sheet, there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1725156
title: Materials Data on Li4Y3VO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725157
title: Materials Data on Mg2CoWO6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725158
title: Materials Data on NbFeB by Materials Project

description: FeNbB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 7-coordinate geometry to three Fe and four equivalent B atoms. There are one shorter (2.41 Å) and two longer (2.56 Å) Nb–Fe bond lengths. All Nb–B bond lengths are 2.47 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to three Fe and four equivalent B atoms. There are a spread of Nb–Fe bond distances ranging from 2.42–2.58 Å. There are two shorter (2.46 Å) and two longer (2.47 Å) Nb–B bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to three Nb and two equivalent B atoms to form a mixture of distorted corner and face-sharing FeNb3B2 trigonal bipyramids. Both Fe–B bond lengths are 2.01 Å. In the second Fe site, Fe is bonded to three Nb and two equivalent B atoms to form a mixture of distorted corner and face-sharing FeNb3B2 trigonal bipyramids. Both Fe–B bond lengths are 2.01 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Nb atoms. In the second B site, B is bonded to six Fe atoms to form distorted face-sharing BFe6 pentagonal pyramids.
DOI: 10.17188/1725159
title: Materials Data on LaIn2Cu9 by Materials Project

description: LaCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.13 Å) and eight longer (3.38 Å) La–Cu bond lengths. All La–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuLa2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuLa2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.55 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent La, eight Cu, and two equivalent In atoms to form distorted CuLa2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuLa2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.75 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent La, seven Cu, and three equivalent In atoms to form CuLa2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuLa2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent La, twelve Cu, and one In atom. The In–In bond length is 2.95 Å.
DOI: 10.17188/1725160
title: Materials Data on Er2(Ni2B)5 by Materials Project

description: Er2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Er–Ni bond distances ranging from 2.78–3.16 Å. There are a spread of Er–B bond distances ranging from 2.70–3.03 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Er–Ni bond distances ranging from 2.76–3.33 Å. There are a spread of Er–B bond distances ranging from 2.73–2.85 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Er and three B atoms. There are a spread of Ni–B bond distances ranging from 1.97–2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Er and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.13 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Er and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.11 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to three Er and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.05 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Er and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.20 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Er and four B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.12 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Er and four B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.09 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Er and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.09 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Er and three B atoms. There are two shorter (2.04 Å) and one longer (2.13 Å) Ni–B bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to three equivalent Er and two B atoms. There are one shorter (2.02 Å) and one longer (2.20 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Er, six Ni, and one B atom. The B–B bond length is 1.71 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Er, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Er, six Ni, and one B atom. The B–B bond length is 1.90 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Er and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Er, six Ni, and one B atom.
DOI: 10.17188/1725161
title: Materials Data on HoTh by Materials Project

description: ThHo is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Ho atoms to form ThHo6Th6 cuboctahedra that share corners with twelve ThHo6Th6 cuboctahedra, edges with twelve ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent ThHo6Th6 cuboctahedra, and faces with twelve HoHo6Th6 cuboctahedra. All Th–Th bond lengths are 3.55 Å. All Th–Ho bond lengths are 3.54 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ho atoms to form ThHo6Th10 cuboctahedra that share corners with ten HoHo6Th6 cuboctahedra, corners with twelve ThHo6Th6 cuboctahedra, edges with eight HoHo6Th6 cuboctahedra, edges with sixteen ThHo6Th6 cuboctahedra, faces with sixteen equivalent ThHo6Th10 cuboctahedra, and faces with eighteen HoHo6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.55–7.10 Å. All Th–Ho bond lengths are 3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with twelve HoHo6Th6 cuboctahedra, edges with twelve equivalent ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with twelve equivalent ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å. In the second Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Th bond lengths are 3.54 Å. All Ho–Ho bond lengths are 3.55 Å. In the third Ho site, Ho is bonded to six Th and six equivalent Ho atoms to form HoHo6Th6 cuboctahedra that share corners with five equivalent ThHo6Th10 cuboctahedra, corners with twelve HoHo6Th6 cuboctahedra, edges with ten ThHo6Th6 cuboctahedra, edges with twelve HoHo6Th6 cuboctahedra, faces with six equivalent HoHo6Th6 cuboctahedra, and faces with fifteen ThHo6Th6 cuboctahedra. All Ho–Ho bond lengths are 3.55 Å.
DOI: 10.17188/1725162
title: Materials Data on Ce5S8 by Materials Project

description: Ce5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with three equivalent CeS4 tetrahedra and edges with six equivalent CeS6 octahedra. There are three shorter (2.74 Å) and three longer (2.89 Å) Ce–S bond lengths. In the second Ce+3.20+ site, Ce+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing CeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ce–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ce+3.20+ atoms. In the second S2- site, S2- is bonded to four Ce+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids.
DOI: 10.17188/1725163
title: Materials Data on BaPdO5 by Materials Project

description: BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. Pd is bonded in a square co-planar geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.87–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra.
DOI: 10.17188/1725164
title: Materials Data on Bi3PbWClO8 by Materials Project

description: PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.35 Å. All Pb–Cl bond lengths are 3.62 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (3.00 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.88 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Cl bond lengths are 3.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a 8-coordinate geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1725165
title: Materials Data on Li4V7O9F7 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725166
title: Materials Data on Rb2LiYBr6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725167
title: Materials Data on C3N2 by Materials Project

description: C3N2 is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one C3N2 cluster. C2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C2+ atoms.
DOI: 10.17188/1725168
title: Materials Data on NaV5MoO15 by Materials Project

description: NaV5MoO15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are five inequivalent V+4.60+ sites. In the first V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the second V+4.60+ site, V+4.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. In the third V+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. In the fourth V+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.32 Å. In the fifth V+4.60+ site, V+4.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.37 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.60+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+4.60+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.60+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four V+4.60+ atoms to form distorted OV4 trigonal pyramids that share corners with two equivalent OV4 trigonal pyramids and edges with two equivalent OV3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three V+4.60+ and one Mo6+ atom to form distorted OV3Mo tetrahedra that share corners with two equivalent OV3Mo tetrahedra and edges with two equivalent OV4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.60+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one V+4.60+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.60+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.60+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.60+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.60+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1725169
title: Materials Data on Y(VSn)6 by Materials Project

description: YV6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to eight Sn atoms to form edge-sharing YSn8 hexagonal bipyramids. There are two shorter (3.06 Å) and six longer (3.19 Å) Y–Sn bond lengths. V is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of V–Sn bond distances ranging from 2.80–2.86 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Y, six equivalent V, and one Sn atom. The Sn–Sn bond length is 3.11 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent V atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent V atoms.