cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307957
title: Materials Data on Ba2GeAs2 by Materials Project

description: Ba2GeAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ba–As bond distances ranging from 3.29–3.72 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form edge-sharing BaAs6 octahedra. There are a spread of Ba–As bond distances ranging from 3.33–3.53 Å. Ge2+ is bonded in a bent 120 degrees geometry to two As3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.
DOI: 10.17188/1307958
title: Materials Data on AgNO3 by Materials Project

description: AgNO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.71 Å) and three longer (2.73 Å) Ag–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1307959
title: Materials Data on Rb3Cu5O4 by Materials Project

description: Rb3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 trigonal pyramids. There are a spread of Rb–O bond distances ranging from 2.84–2.96 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted edge-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.79–2.99 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.87 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cu1+ atoms. In the third O2- site, O2- is bonded to two Rb1+ and three Cu1+ atoms to form distorted corner-sharing ORb2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth O2- site, O2- is bonded to four Rb1+ and two Cu1+ atoms to form distorted ORb4Cu2 octahedra that share corners with two equivalent ORb2Cu3 square pyramids and an edgeedge with one ORb4Cu2 octahedra.
DOI: 10.5281/zenodo.4317747
title: Prosody annotated recited poetry in Finnish

description: This dataset contains the audio for four poems recited in Finnish in the wav folder and their corresponding transcription with prosodic annotation in the text folder. The audio files contain a single verse each and their order has been shuffled. Please, cite the following paper, if you use the data: Hämäläinen, M., & Rueter, J. (2020). Runonlausunnan prosodia ja sen mallintaminen koneellisesti puhesynteesillä. In <em>Материалы Международного образовательного салона </em>(pp. 5-17)
DOI: 10.17188/1307960
title: Materials Data on AgP2 by Materials Project

description: AgP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag2+ is bonded in a 4-coordinate geometry to four P1- atoms. There are a spread of Ag–P bond distances ranging from 2.52–2.69 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three equivalent Ag2+ and two equivalent P1- atoms to form distorted PAg3P2 trigonal bipyramids that share corners with five equivalent PAgP3 tetrahedra, corners with six equivalent PAg3P2 trigonal bipyramids, and an edgeedge with one PAg3P2 trigonal bipyramid. There are one shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P1- site, P1- is bonded to one Ag2+ and three P1- atoms to form PAgP3 tetrahedra that share corners with two equivalent PAgP3 tetrahedra and corners with five equivalent PAg3P2 trigonal bipyramids. The P–P bond length is 2.26 Å.
DOI: 10.5281/zenodo.4317746
title: Prosody annotated recited poetry in Finnish

description: This dataset contains the audio for four poems recited in Finnish in the wav folder and their corresponding transcription with prosodic annotation in the text folder. The audio files contain a single verse each and their order has been shuffled. Please, cite the following paper, if you use the data: Hämäläinen, M., & Rueter, J. (2020). Runonlausunnan prosodia ja sen mallintaminen koneellisesti puhesynteesillä. In <em>Материалы Международного образовательного салона </em>(pp. 5-17)
DOI: 10.17188/1307961
title: Materials Data on Rb3PdF5 by Materials Project

description: Rb3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.27 Å) and eight longer (3.29 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.03 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Rb1+ and one Pd2+ atom. In the second F1- site, F1- is bonded to six Rb1+ atoms to form corner-sharing FRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1307962
title: Materials Data on CsRb2PdF5 by Materials Project

description: CsRb2PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.27 Å) and eight longer (3.35 Å) Cs–F bond lengths. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.04 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 1.99 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, three equivalent Rb1+, and one Pd2+ atom. In the second F1- site, F1- is bonded to two equivalent Cs1+ and four equivalent Rb1+ atoms to form corner-sharing FCs2Rb4 octahedra. The corner-sharing octahedra tilt angles range from 0–32°.
DOI: 10.17188/1307963
title: Materials Data on Zr(PS3)2 by Materials Project

description: Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.
DOI: 10.17188/1307964
title: Materials Data on LiAlB14 by Materials Project

description: AlLiB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to sixteen B atoms. There are a spread of Li–B bond distances ranging from 2.43–2.79 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.08–2.43 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Li and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.86 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Li, two equivalent Al, and four B atoms. There are a spread of B–B bond distances ranging from 1.75–2.08 Å. In the third B site, B is bonded in a 8-coordinate geometry to one Li, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the fourth B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. The B–B bond length is 1.84 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one Li and six B atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1307965
title: Materials Data on Zn(PtO2)3 by Materials Project

description: Zn(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.45 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Pt2 tetrahedra.
DOI: 10.17188/1307966
title: Materials Data on NbO2 by Materials Project

description: NbO2 is zeta iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.95–2.22 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Nb–O bond distances ranging from 1.95–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms.
DOI: 10.17188/1307967
title: Materials Data on GaGeTe by Materials Project

description: GaGeTe crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three GaGeTe sheets oriented in the (0, 0, 1) direction. Ga is bonded to one Ge and three equivalent Te atoms to form GaGeTe3 tetrahedra that share corners with three equivalent GeGaGe3 tetrahedra and corners with six equivalent GaGeTe3 tetrahedra. The Ga–Ge bond length is 2.47 Å. All Ga–Te bond lengths are 2.70 Å. Ge is bonded to one Ga and three equivalent Ge atoms to form GeGaGe3 tetrahedra that share corners with three equivalent GaGeTe3 tetrahedra and corners with six equivalent GeGaGe3 tetrahedra. All Ge–Ge bond lengths are 2.51 Å. Te is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga atoms.
DOI: 10.17188/1307968
title: Materials Data on Cd(PtO2)3 by Materials Project

description: CdPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, edges with four equivalent CdO8 hexagonal bipyramids, and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids and edges with eight equivalent PtO6 octahedra. There are four shorter (2.33 Å) and four longer (2.53 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pt2 tetrahedra.
DOI: 10.17188/1307969
title: Materials Data on LaYbS3 by Materials Project

description: YbLaS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.69 Å) and four longer (2.89 Å) Yb–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.80–3.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form corner-sharing SLa2Yb2 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms.
DOI: 10.17188/1307970
title: Materials Data on LaBO3 by Materials Project

description: LaBO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.75 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one B3+ atom.
DOI: 10.17188/1307971
title: Materials Data on Cs2GeF6 by Materials Project

description: Cs2GeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent GeF6 octahedra. All Cs–F bond lengths are 3.27 Å. Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ge4+ atom.
DOI: 10.17188/1307972
title: Materials Data on PrAlO3 by Materials Project

description: PrAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Pr–O bond lengths are 2.68 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1307973
title: Materials Data on Zr(CuP)2 by Materials Project

description: Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent P3- atoms to form ZrP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ZrP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Zr–P bond lengths are 2.70 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ZrP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ZrP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.30 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids.
DOI: 10.17188/1307974
title: Materials Data on LiTb(CuP)2 by Materials Project

description: LiTb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent TbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent TbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.56 Å. All Li–P bond lengths are 2.78 Å. Tb3+ is bonded to six equivalent P3- atoms to form TbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent TbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Tb–P bond lengths are 2.88 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.35 Å) and one longer (2.67 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Tb3+, and four equivalent Cu1+ atoms.
DOI: 10.17188/1307975
title: Materials Data on ZrAsRu by Materials Project

description: ZrRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.99 Å) and four longer (3.12 Å) Zr–Ru bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Zr–As bond lengths. Ru is bonded to six equivalent Zr, two equivalent Ru, and four As atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ru atoms.
DOI: 10.17188/1307976
title: Materials Data on AgO by Materials Project

description: AgO is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag2+ is bonded to four equivalent O2- atoms to form corner-sharing AgO4 tetrahedra. All Ag–O bond lengths are 2.19 Å. O2- is bonded to four equivalent Ag2+ atoms to form corner-sharing OAg4 tetrahedra.
DOI: 10.17188/1307977
title: Materials Data on CaSnF6 by Materials Project

description: CaSnF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.00 Å. F1- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom.
DOI: 10.17188/1307978
title: Materials Data on ThNF by Materials Project

description: ThNF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) Th–N bond lengths. There are three shorter (2.62 Å) and one longer (2.68 Å) Th–F bond lengths. N3- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing NTh4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.
DOI: 10.17188/1307979
title: Materials Data on Zn(PO3)2 by Materials Project

description: Zn(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1307980
title: Materials Data on ZrSO by Materials Project

description: ZrOS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr4+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are one shorter (2.75 Å) and four longer (2.80 Å) Zr–S bond lengths. All Zr–O bond lengths are 2.21 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Zr4+ atoms. O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.
DOI: 10.17188/1307981
title: Materials Data on BaZrF6 by Materials Project

description: BaZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.99 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.27 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Zr4+ atoms.