cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270929
title: Materials Data on AsSe(IF2)3 by Materials Project

description: AsSe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three I1- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Se–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to one Se4+ and five F1- atoms. There are a spread of I–F bond distances ranging from 3.38–3.77 Å. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Se4+ and two F1- atoms. There are one shorter (2.84 Å) and one longer (3.70 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Se4+ and one F1- atom. The I–F bond length is 2.92 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and two I1- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one I1- atom.
DOI: 10.17188/1270930
title: Materials Data on BiP3Pb4O13 by Materials Project

description: Pb4BiP3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.05 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.25 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.76 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms.
DOI: 10.17188/1270931
title: Materials Data on LiCaNiF6 by Materials Project

description: LiCaNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.30 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ni3+ atom.
DOI: 10.17188/1270932
title: Materials Data on FeAs4F18 (SG:14) 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: 10.17188/1270933
title: Materials Data on BaNa2Nd2Si4CO15 by Materials Project

description: Na2BaNd2Si4CO15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.70 Å. There are two 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 1.63–1.66 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 1.62–1.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom.
DOI: 10.17188/1270935
title: Materials Data on CdSbS2Br by Materials Project

description: CdSbS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form CdS2Br4 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent SbS5 square pyramids, and edges with two equivalent CdS2Br4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Cd–S bond lengths are 2.78 Å. All Cd–Br bond lengths are 2.78 Å. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS2Br4 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent CdS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.64 Å) and four longer (2.81 Å) Cd–S bond lengths. Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four CdS2Br4 octahedra, edges with three equivalent CdS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of Sb–S bond distances ranging from 2.50–2.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cd2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1270937
title: Materials Data on PS3N5F2 by Materials Project

description: PN5S3F2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P5+ is bonded in a distorted water-like geometry to two equivalent N+0.60+ and two F1- atoms. Both P–N bond lengths are 1.59 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are three inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.63 Å. In the third N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+0.60+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1270938
title: Materials Data on LaGaSe2O by Materials Project

description: (LaO)GaSe2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one GaSe2 sheet oriented in the (0, 0, 1) direction and one LaO sheet oriented in the (0, 0, 1) direction. In the GaSe2 sheet, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.47 Å) Ga–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.44 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1270939
title: Materials Data on LiScF4 by Materials Project

description: LiScF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.90 Å. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.11 Å) and four longer (2.22 Å) Sc–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1270940
title: Materials Data on AgSb(S8F3)2 by Materials Project

description: AgSb(S8F3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two AgSb(S8F3)2 ribbons oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 6-coordinate geometry to four S and two equivalent F1- atoms. There are two shorter (2.73 Å) and two longer (2.81 Å) Ag–S bond lengths. Both Ag–F bond lengths are 3.19 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. The S–S bond length is 2.08 Å. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Sb5+ atom.
DOI: 10.17188/1270941
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270942
title: Materials Data on TiTlPO5 by Materials Project

description: TlTiOPO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.83–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom.
DOI: 10.17188/1270945
title: Materials Data on Yb4Ge3(O3F2)3 by Materials Project

description: Yb4Ge3(O3F2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two O2- and five F1- atoms to form distorted YbO2F5 pentagonal bipyramids that share a cornercorner with one YbO2F5 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent YbO2F5 pentagonal bipyramids. Both Yb–O bond lengths are 2.47 Å. There are a spread of Yb–F bond distances ranging from 2.14–2.31 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.63 Å. There are one shorter (2.15 Å) and two longer (2.25 Å) Yb–F bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent YbO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.88 Å) and four longer (1.92 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+ and two Ge4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Yb3+ atoms.
DOI: 10.17188/1270946
title: Materials Data on KLiO by Materials Project

description: KLiO crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two KLiO sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.85 Å) and two longer (2.88 Å) K–O bond lengths. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. O2- is bonded in a 3-coordinate geometry to four equivalent K1+ and three equivalent Li1+ atoms.
DOI: 10.17188/1270947
title: Materials Data on K6Se2O9 by Materials Project

description: K6Se2O9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.34 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There is three shorter (1.76 Å) and two longer (1.84 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom.
DOI: 10.17188/1270948
title: Materials Data on Sr2ZnReO6 by Materials Project

description: Sr2ReZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. All Zn–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom.
DOI: 10.17188/1270949
title: Materials Data on HfB2O5 by Materials Project

description: HfB2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.08–2.43 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Hf4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hf4+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Hf4+ and two B3+ atoms.