cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193163
title: Materials Data on KEr(SO4)2 by Materials Project

description: KEr(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.34 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.53 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one S6+ atom.
DOI: 10.17188/1193164
title: Materials Data on Rb2Cd3S4 by Materials Project

description: Rb2Cd3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS7 pentagonal bipyramids, corners with six equivalent CdS4 tetrahedra, edges with two equivalent RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, edges with four equivalent CdS4 tetrahedra, and faces with two equivalent RbS6 octahedra. There are a spread of Rb–S bond distances ranging from 3.51–3.86 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with eight equivalent CdS4 tetrahedra, edges with two equivalent RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, edges with two equivalent CdS4 tetrahedra, and faces with two equivalent RbS7 pentagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.36–3.58 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent RbS6 octahedra, corners with three equivalent RbS7 pentagonal bipyramids, corners with two equivalent CdS4 tetrahedra, an edgeedge with one RbS6 octahedra, edges with two equivalent RbS7 pentagonal bipyramids, and an edgeedge with one CdS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–91°. There are a spread of Cd–S bond distances ranging from 2.54–2.69 Å. In the second Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.52–2.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Cd2+ atoms. In the second S2- site, S2- is bonded to three Rb1+ and three Cd2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Rb1+ and three Cd2+ atoms.
DOI: 10.17188/1193165
title: Materials Data on LaSiNO2 by Materials Project

description: LaSiO2N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent N3- and six equivalent O2- atoms to form face-sharing LaN6O6 cuboctahedra. All La–N bond lengths are 2.57 Å. All La–O bond lengths are 2.79 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All La–O bond lengths are 2.58 Å. Si4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both Si–O bond lengths are 1.66 Å. N3- is bonded in a 8-coordinate geometry to two equivalent La3+, two equivalent N3-, and four equivalent O2- atoms. Both N–N bond lengths are 1.43 Å. All N–O bond lengths are 2.78 Å. O2- is bonded in a distorted single-bond geometry to three La3+, one Si4+, and two equivalent N3- atoms.
DOI: 10.17188/1193166
title: Materials Data on NpPO4F by Materials Project

description: NpPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Np4+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Np–O bond distances ranging from 2.23–2.65 Å. Both Np–F bond lengths are 2.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Np4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np4+ atoms.
DOI: 10.17188/1193167
title: Materials Data on Ga2AsRh5 by Materials Project

description: Rh5Ga2As crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to four equivalent Ga and two equivalent As atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–3.09 Å. Both Rh–As bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to four equivalent Ga and one As atom. There are two shorter (2.57 Å) and two longer (2.79 Å) Rh–Ga bond lengths. The Rh–As bond length is 2.43 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ga and two equivalent As atoms. All Rh–Ga bond lengths are 2.63 Å. Both Rh–As bond lengths are 2.76 Å. Ga is bonded in a 10-coordinate geometry to ten Rh atoms. As is bonded in a body-centered cubic geometry to eight Rh atoms.
DOI: 10.17188/1193168
title: Materials Data on Na2Si2Se5 by Materials Project

description: Na2Si2Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.11–3.54 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.58 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.23–2.32 Å. In the second Si4+ site, Si4+ is bonded to four Se2- atoms to form corner-sharing SiSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.23–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+ and one Si4+ atom to form distorted corner-sharing SeNa3Si tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Si4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1193169
title: Materials Data on LaSnF7 by Materials Project

description: LaSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.31–2.53 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.00 Å) and two longer (2.01 Å) Sn–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Sn4+ atom.
DOI: 10.17188/1193170
title: Materials Data on CaZn11 by Materials Project

description: CaZn11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.29–3.43 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ca and twelve Zn atoms. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Ca and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnCa2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to ten Zn atoms.
DOI: 10.17188/1193171
title: Materials Data on Na2Ge2S5 by Materials Project

description: Na2Ge2S5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.98–3.38 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.93–3.44 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.15–2.27 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Na1+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded to four Na1+ and one Ge4+ atom to form distorted SNa4Ge square pyramids that share corners with six equivalent SNa3Ge trigonal pyramids and edges with two equivalent SNa4Ge square pyramids. In the fifth S2- site, S2- is bonded to three Na1+ and one Ge4+ atom to form distorted SNa3Ge trigonal pyramids that share corners with six equivalent SNa4Ge square pyramids and corners with two equivalent SNa3Ge trigonal pyramids.
DOI: 10.17188/1193172
title: Materials Data on YbCd by Materials Project

description: CdYb is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.30 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1193173
title: Materials Data on KEr(PO3)4 by Materials Project

description: KEr(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1193174
title: Materials Data on La3ZnNi3 by Materials Project

description: La3Ni3Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to six Ni and three equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.07 Å. There are one shorter (3.28 Å) and two longer (3.35 Å) La–Zn bond lengths. In the second La site, La is bonded in a 9-coordinate geometry to seven Ni and two equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.96–3.17 Å. Both La–Zn bond lengths are 3.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven La and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Zn atoms. The Ni–Ni bond length is 2.79 Å. Both Ni–Zn bond lengths are 2.55 Å. Zn is bonded to eight La and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa8Ni4 cuboctahedra.
DOI: 10.17188/1193175
title: Materials Data on Nb2Zn3O8 by Materials Project

description: Zn3Nb2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent ZnO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Nb–O bond distances ranging from 1.85–2.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one Zn2+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing ONbZn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1193176
title: Materials Data on Tm2Cu(B2O5)2 by Materials Project

description: Tm2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.62 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, one Cu2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+, one Cu2+, and two B3+ atoms.
DOI: 10.17188/1193177
title: Materials Data on KAg3S2 by Materials Project

description: KAg3S2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form edge-sharing KS6 octahedra. All K–S bond lengths are 3.29 Å. Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.47 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1193178
title: Materials Data on TlZnAsO4 by Materials Project

description: ZnTlAsO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four AsO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There is two shorter (1.98 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four AsO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.06 Å. In the second Tl1+ site, Tl1+ is bonded to eight O2- atoms to form distorted TlO8 hexagonal bipyramids that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, corners with four AsO4 tetrahedra, edges with two equivalent TlO8 hexagonal bipyramids, edges with two ZnO4 tetrahedra, and edges with two AsO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.76–3.24 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 two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent TlO8 hexagonal bipyramids, corners with four ZnO4 tetrahedra, and an edgeedge with one TlO8 hexagonal bipyramid. All As–O bond lengths are 1.73 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Tl1+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Tl1+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Tl1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Tl1+, and one As5+ atom.
DOI: 10.17188/1193253
title: Materials Data on HfO2 by Materials Project

description: HfO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hf4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing HfO7 pentagonal bipyramids. There are a spread of Hf–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Hf4+ atoms.