cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269960
title: Materials Data on CsZnPO4 by Materials Project

description: CsZnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.68 Å. 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 four PO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 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 four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1269961
title: Materials Data on Na5Y4Si4O16F by Materials Project

description: Na5Y4(SiO4)4F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.88 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.59 Å) and four longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.73 Å. Y3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.29–2.54 Å. The Y–F bond length is 2.53 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Y3+, one Si4+, and one F1- atom. The O–F bond length is 2.78 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Y3+, one Si4+, and one F1- atom. The O–F bond length is 2.68 Å. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Y3+, and one Si4+ atom. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Y3+, and eight O2- atoms.
DOI: 10.17188/1269962
title: Materials Data on Hg2Sb2O7 by Materials Project

description: Hg2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to eight O2- atoms to form distorted HgO8 hexagonal bipyramids that share edges with six equivalent HgO8 hexagonal bipyramids and edges with six equivalent SbO6 octahedra. There are two shorter (2.28 Å) and six longer (2.66 Å) Hg–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent HgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four equivalent Hg2+ atoms to form corner-sharing OHg4 tetrahedra.
DOI: 10.17188/1269963
title: Materials Data on K4Na2TeO6 by Materials Project

description: K4Na2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.67–3.18 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 2.72–2.89 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.99 Å) and four longer (2.00 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, two equivalent Na1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Na1+, and one Te6+ atom.
DOI: 10.17188/1269964
title: Materials Data on Ce(GeRh)2 by Materials Project

description: CeRh2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Ce–Rh bond lengths are 3.35 Å. All Ce–Ge bond lengths are 3.22 Å. Rh is bonded to four equivalent Ce and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing RhCe4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1269965
title: Materials Data on K2RuI5NO by Materials Project

description: K2RuNOI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of K–I bond distances ranging from 3.73–4.29 Å. Ru2+ is bonded in a distorted octahedral geometry to one N3+ and five I1- atoms. The Ru–N bond length is 1.74 Å. All Ru–I bond lengths are 2.76 Å. N3+ is bonded in a distorted linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. O2- is bonded in a single-bond geometry to one N3+ and four I1- atoms. There are a spread of O–I bond distances ranging from 3.53–3.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Ru2+, and one O2- atom.
DOI: 10.17188/1269966
title: Materials Data on TlNO3 by Materials Project

description: TlNO3 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.22 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.95–3.32 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.55 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one N5+ atom.
DOI: 10.17188/1269967
title: Materials Data on OsO2F3 by Materials Project

description: OsO2F3 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two OsO2F3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There is three shorter (1.89 Å) and two longer (2.04 Å) Os–F bond length. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.
DOI: 10.17188/1269969
title: Materials Data on Ba2LaTaO6 by Materials Project

description: Ba2LaTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.28 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are four shorter (2.40 Å) and two longer (2.41 Å) La–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. All Ta–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, one La3+, and one Ta5+ atom.
DOI: 10.17188/1269970
title: Materials Data on Cd(AuF6)2 by Materials Project

description: Cd(AuF6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Au–F bond distances ranging from 1.92–1.99 Å. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with six equivalent AuF6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are two shorter (2.27 Å) and four longer (2.28 Å) Cd–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au5+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Au5+ and one Cd2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one Cd2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.
DOI: 10.17188/1269971
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PbS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to five Pb2+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb2+ atoms.
DOI: 10.17188/1269972
title: Materials Data on CeF3 by Materials Project

description: CeF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ce–F bond distances ranging from 2.40–2.71 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1269973
title: Materials Data on LaSO by Materials Project

description: LaSO crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to four S1- and four O2- atoms. There are a spread of La–S bond distances ranging from 3.16–3.21 Å. There are a spread of La–O bond distances ranging from 2.39–2.44 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. The S–S bond length is 2.11 Å. In the second S1- site, S1- is bonded in a 5-coordinate geometry to four equivalent La3+ and one S1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1269974
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P6_422 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 1.58–1.68 Å. There are four 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 bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269975
title: Materials Data on KBiF6 by Materials Project

description: KBiF6 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.65 Å) and four longer (3.12 Å) K–F bond lengths. Bi5+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.05 Å) and two longer (2.06 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Bi5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Bi5+ atom.
DOI: 10.17188/1269976
title: Materials Data on Gd2Au5F21 by Materials Project

description: Gd2Au5F21 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Gd–F bond distances ranging from 2.24–2.58 Å. There are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.96–1.98 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.93–1.99 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Au–F bond length. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Gd3+ and one Au3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Au3+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Gd3+ and one Au3+ atom.
DOI: 10.17188/1269977
title: Materials Data on KCu4AsS4 by Materials Project

description: KCu4AsS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.15–3.62 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–3.00 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.30 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.45 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one K1+ and five Cu1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent K1+, two equivalent Cu1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Cu1+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one As3+ atom.
DOI: 10.17188/1269978
title: Materials Data on Dy(PO3)3 by Materials Project

description: Dy(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.30 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one P5+ atom.
DOI: 10.17188/1269979
title: Materials Data on KNiIO6 (SG:149) 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