cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197159
title: Materials Data on Cu4As2O9 by Materials Project

description: Cu4As2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with four AsO4 tetrahedra, edges with two equivalent CuO5 square pyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO5 square pyramid, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.41 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four AsO4 tetrahedra, edges with two equivalent CuO5 square pyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.73–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and corners with four CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ 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 in a distorted trigonal non-coplanar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Cu2+ atoms.
DOI: 10.17188/1197160
title: Materials Data on Ca2Sn5Pt3 by Materials Project

description: Ca2Pt3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.
DOI: 10.17188/1197161
title: Materials Data on CaCuGe by Materials Project

description: CaCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 2.98–3.19 Å. There are a spread of Ca–Ge bond distances ranging from 3.03–3.21 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.17–3.24 Å. There are a spread of Ca–Ge bond distances ranging from 3.01–3.09 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Cu and six Ge atoms. There are a spread of Ca–Cu bond distances ranging from 3.04–3.08 Å. There are a spread of Ca–Ge bond distances ranging from 3.13–3.23 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three Ge atoms. The Cu–Cu bond length is 2.94 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ca, one Cu, and three equivalent Ge atoms. There are two shorter (2.53 Å) and one longer (2.59 Å) Cu–Ge bond lengths. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ca and four Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.54–2.83 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three Cu, and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ca and four Cu atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ca, three equivalent Cu, and one Ge atom.
DOI: 10.17188/1197162
title: Materials Data on YbGa2 by Materials Project

description: YbGa2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. There are six shorter (2.97 Å) and six longer (3.34 Å) Yb–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Ga atoms. There are three shorter (2.66 Å) and one longer (2.94 Å) Ga–Ga bond lengths.
DOI: 10.17188/1197163
title: Materials Data on SmSi3Rh5 by Materials Project

description: SmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Rh and six Si atoms. There are a spread of Sm–Rh bond distances ranging from 3.09–3.52 Å. There are a spread of Sm–Si bond distances ranging from 3.09–3.13 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to one Sm and three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are two shorter (2.42 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Sm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Sm and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms.
DOI: 10.17188/1197164
title: Materials Data on Sr(InS2)2 by Materials Project

description: SrIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.24 Å) Sr–S bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.12 Å) and four longer (3.27 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.14–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the second S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms.
DOI: 10.17188/1197165
title: Materials Data on Eu4Au2O9 by Materials Project

description: Eu4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.36–2.55 Å. In the second Eu3+ site, Eu3+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing EuO7 pentagonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.37–2.59 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au tetrahedra. In the third O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OEu3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Eu3+ and one Au3+ atom to form distorted OEu3Au tetrahedra that share corners with four OEu4 tetrahedra, corners with nine OEu3Au trigonal pyramids, edges with three OEu3Au tetrahedra, and an edgeedge with one OEu3Au trigonal pyramid.
DOI: 10.17188/1197166
title: Materials Data on TiRe by Materials Project

description: TiRe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Ti–Re bond lengths are 2.70 Å. Re is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.7302/zfx9-7614
title: Computed tomography voxel dataset for UMMZ:herps:130609-PHAEOGNATHUS HUBRICHTI-Skull
DOI: 10.17188/1197167
title: Materials Data on HoSi3Rh5 by Materials Project

description: HoRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.06 Å) and four longer (3.12 Å) Ho–Rh bond lengths. There are two shorter (3.06 Å) and four longer (3.09 Å) Ho–Si bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.
DOI: 10.17188/1197168
title: Materials Data on Sm2Si2O7 by Materials Project

description: Sm2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.64 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–3.00 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.65 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.84 Å. There are four 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 1.62–1.67 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 1.62–1.69 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 1.61–1.69 Å. In the fourth 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 1.61–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sm3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Si4+ atom.
DOI: 10.17188/1197169
title: Materials Data on Yb(Ga4Co)2 by Materials Project

description: Yb(CoGa4)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.04–3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.33–2.62 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.35–2.63 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.87 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are four shorter (2.78 Å) and four longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Co and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.00 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and eight Ga atoms. There are one shorter (2.60 Å) and three longer (3.02 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.83 Å. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Co, and five Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to three Co and four Ga atoms.
DOI: 10.17188/1197170
title: Materials Data on Ta5P3 by Materials Project

description: Ta5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.44–2.60 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.47–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.95 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.67 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.48–2.63 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.96 Å. In the seventh Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.55–2.92 Å. In the eighth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.69 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.82 Å. In the tenth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.51–2.86 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ta atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the third P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fourth P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1197171
title: Materials Data on Sm2O3 by Materials Project

description: Sm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sm–O bond lengths are 2.37 Å. In the second Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are four shorter (2.34 Å) and two longer (2.43 Å) Sm–O bond lengths. O2- is bonded to four Sm3+ atoms to form a mixture of distorted edge and corner-sharing OSm4 trigonal pyramids.
DOI: 10.17188/1197172
title: Materials Data on HfSb2 by Materials Project

description: HfSb2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.96–3.51 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.06 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Hf4+ and three Sb2- atoms. The Sb–Sb bond length is 2.94 Å. In the fourth Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.