cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280372
title: Materials Data on Na2Hf(HO)6 by Materials Project

description: Na2Hf(HO)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2Hf(HO)6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share edges with three equivalent NaO6 octahedra and edges with three equivalent HfO6 octahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Na–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with six equivalent NaO6 octahedra. All Hf–O bond lengths are 2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Hf4+, and one H1+ atom.
DOI: 10.17188/1280373
title: Materials Data on CaP2H2O7 by Materials Project

description: CaH2P2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one P5+ atom.
DOI: 10.17188/1280376
title: Materials Data on SnH4(NF)2 by Materials Project

description: SnH4(NF)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two SnH4(NF)2 ribbons oriented in the (0, 1, 0) direction. Sn4+ is bonded to four equivalent N3- and two equivalent F1- atoms to form edge-sharing SnN4F2 octahedra. All Sn–N bond lengths are 2.18 Å. Both Sn–F bond lengths are 2.05 Å. N3- is bonded in a distorted water-like geometry to two equivalent Sn4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1280377
title: Materials Data on Ba2BiSbO6 by Materials Project

description: Ba2BiSbO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.39–3.14 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.93 Å) and two longer (3.02 Å) Bi–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.43–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sb5+, and two O2- atoms. There is one shorter (1.71 Å) and one longer (2.24 Å) O–O bond length. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Bi3+, one Sb5+, and one O2- atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Bi3+, one Sb5+, and two O2- atoms. The O–O bond length is 1.42 Å.
DOI: 10.17188/1280378
title: Materials Data on Sr(H2N)2 by Materials Project

description: Sr(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four strontium;azanide molecules. Sr2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Sr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1280379
title: Materials Data on Zr2FeH5 by Materials Project

description: Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.
DOI: 10.17188/1280380
title: Materials Data on Ca5Ge3H by Materials Project

description: Ca5Ge3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ca–Ge bond lengths are 3.10 Å. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Ge and one H atom. There are a spread of Ca–Ge bond distances ranging from 3.12–3.24 Å. The Ca–H bond length is 2.35 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Ca atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ca and one Ge atom. The Ge–Ge bond length is 2.57 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.
DOI: 10.17188/1280381
title: Materials Data on CoH6(NCl)2 by Materials Project

description: CoH6(NCl)2 crystallizes in the orthorhombic Imma space group. The structure is one-dimensional and consists of two CoH6(NCl)2 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to two equivalent N3- and four equivalent Cl1- atoms to form edge-sharing CoN2Cl4 octahedra. Both Co–N bond lengths are 2.09 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Cl bond lengths. N3- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Co2+ atoms.
DOI: 10.17188/1280382
title: Materials Data on Zr2CoH5 by Materials Project

description: Zr2CoH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.16 Å. Co1+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Co–H bond lengths are 1.63 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form a mixture of edge and corner-sharing HZr3Co tetrahedra.
DOI: 10.17188/1280384
title: Materials Data on CuH2(CO2)2 by Materials Project

description: Cu(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(HCOO)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.
DOI: 10.17188/1280385
title: Materials Data on CaAl2Si(HO2)4 by Materials Project

description: CaAl2Si(HO2)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.98 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom.
DOI: 10.17188/1280386
title: Materials Data on TiFeH2 by Materials Project

description: TiFeH2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti is bonded to seven H atoms to form distorted TiH7 pentagonal bipyramids that share corners with seven equivalent TiH7 pentagonal bipyramids, edges with three equivalent TiH7 pentagonal bipyramids, edges with eight equivalent FeH5 trigonal bipyramids, and faces with two equivalent TiH7 pentagonal bipyramids. There are a spread of Ti–H bond distances ranging from 1.99–2.09 Å. Fe is bonded to five H atoms to form FeH5 trigonal bipyramids that share corners with seven equivalent FeH5 trigonal bipyramids, edges with eight equivalent TiH7 pentagonal bipyramids, and an edgeedge with one FeH5 trigonal bipyramid. There are a spread of Fe–H bond distances ranging from 1.78–1.88 Å. There are three inequivalent H sites. In the first H site, H is bonded to four equivalent Ti and two equivalent Fe atoms to form a mixture of edge, face, and corner-sharing HTi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 13–58°. In the second H site, H is bonded to four equivalent Ti and two equivalent Fe atoms to form a mixture of edge, face, and corner-sharing HTi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. In the third H site, H is bonded to two equivalent Ti and four equivalent Fe atoms to form a mixture of edge and corner-sharing HTi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 42–48°.
DOI: 10.17188/1280387
title: Materials Data on KCoPH2O5 by Materials Project

description: KCoPH2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Co–O bond distances ranging from 2.07–2.22 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two equivalent H1+ atoms.
DOI: 10.17188/1280388
title: Materials Data on KHCO2 by Materials Project

description: KHCO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- atoms to form a mixture of face, edge, and corner-sharing KO8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.03 Å) K–O bond lengths. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C2+ atom.
DOI: 10.17188/1280389
title: Materials Data on K5Te3 by Materials Project

description: K5Te3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent K1+ and four equivalent Te+1.67- atoms. Both K–K bond lengths are 3.25 Å. All K–Te bond lengths are 3.45 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.66–3.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of K–Te bond distances ranging from 3.64–3.82 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten K1+ atoms. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight K1+ and one Te+1.67- atom. The Te–Te bond length is 2.85 Å.
DOI: 10.17188/1280390
title: Materials Data on CaTiSiO5 by Materials Project

description: CaTiSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1280391
title: Materials Data on BaCo2P2H2O9 by Materials Project

description: BaCo2P2H2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Co–O bond distances ranging from 2.04–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Co2+, and one P5+ atom.
DOI: 10.17188/1280392
title: Materials Data on KVHSe2O7 by Materials Project

description: KVHSe2O7 crystallizes in the monoclinic P2_1/m 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 2.83–3.02 Å. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.50 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V4+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one V4+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1280393
title: Materials Data on Fe2CuAs2(HO5)2 by Materials Project

description: Fe2CuAs2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AsO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.46 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Fe3+ and one Cu2+ atom.
DOI: 10.17188/1280394
title: Materials Data on Na2LiAlH6 by Materials Project

description: Na2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent H1- atoms to form NaH12 cuboctahedra that share corners with twelve equivalent NaH12 cuboctahedra, faces with six equivalent NaH12 cuboctahedra, faces with four equivalent LiH6 octahedra, and faces with four equivalent AlH6 octahedra. All Na–H bond lengths are 2.60 Å. Li1+ is bonded to six equivalent H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–H bond lengths are 1.92 Å. Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra and faces with eight equivalent NaH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.75 Å. H1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one Al3+ atom.
DOI: 10.17188/1280395
title: Materials Data on BaAlH5 by Materials Project

description: BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to fourteen H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–3.05 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–H bond distances ranging from 1.70–1.82 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom.
DOI: 10.17188/1280396
title: Materials Data on K2PO3F by Materials Project

description: K2PO3F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. The K–F bond length is 2.81 Å. In the second K1+ site, K1+ is bonded to seven O2- and one F1- atom to form distorted KO7F hexagonal bipyramids that share corners with six equivalent KO7F hexagonal bipyramids, corners with two equivalent PO3F tetrahedra, edges with two equivalent KO7F hexagonal bipyramids, and edges with three equivalent PO3F tetrahedra. There are a spread of K–O bond distances ranging from 2.92–3.07 Å. The K–F bond length is 2.72 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent KO7F hexagonal bipyramids and edges with three equivalent KO7F hexagonal bipyramids. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. F1- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom.