cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741905
title: Materials Data on RhC4N(Cl2O)2 by Materials Project

description: RhO2Cl3C4NCl crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two RhO2Cl3 clusters and two C4NCl ribbons oriented in the (1, 0, 0) direction. In each RhO2Cl3 cluster, Rh3+ is bonded in a distorted trigonal bipyramidal geometry to two equivalent O2- and three Cl1- atoms. Both Rh–O bond lengths are 1.74 Å. There are one shorter (2.23 Å) and two longer (2.37 Å) Rh–Cl bond lengths. O2- is bonded in a single-bond geometry to one Rh3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In each C4NCl ribbon, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.62 Å. In the second C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.63 Å. The C–Cl bond length is 2.05 Å. N3- is bonded in a 4-coordinate geometry to four C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms.
DOI: 10.17188/1741906
title: Materials Data on Rb2MgP2WO10 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: 10.17188/1741908
title: Materials Data on Cr7C3 by Materials Project

description: Cr7C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are eight inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. All Cr–C bond lengths are 2.06 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to two C atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Cr–C bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent C atoms. There are one shorter (2.00 Å) and two longer (2.04 Å) Cr–C bond lengths. In the fourth Cr site, Cr is bonded in a distorted trigonal planar geometry to three C atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Cr–C bond lengths. In the fifth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Cr–C bond distances ranging from 2.01–2.05 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.06 Å. In the seventh Cr site, Cr is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.06 Å. In the eighth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Cr–C bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cr atoms. In the second C site, C is bonded in a 6-coordinate geometry to six Cr atoms. In the third C site, C is bonded in a 6-coordinate geometry to six Cr atoms.
DOI: 10.17188/1741909
title: Materials Data on CaV4(CoO4)3 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: 10.17188/1741910
title: Materials Data on BH2S3N3F4 by Materials Project

description: BF4H2(NS)3 is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two BF4 clusters and two H2(NS)3 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.60 Å. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+1.67+ atoms.
DOI: 10.17188/1741911
title: Materials Data on Na2ZnFe(PO4)2 by Materials Project

description: Na2FeZn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1741912
title: Materials Data on BaGe3Rh by Materials Project

description: BaRhGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to five equivalent Rh and twelve Ge atoms. There are four shorter (3.59 Å) and one longer (3.64 Å) Ba–Rh bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.37–3.49 Å. Rh is bonded in a 5-coordinate geometry to five equivalent Ba and five Ge atoms. All Rh–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Ba, one Rh, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Rh, and two equivalent Ge atoms.
DOI: 10.17188/1741913
title: Materials Data on Ba5Ca2Ta3O15 by Materials Project

description: Ba5Ca2Ta3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ta–O bond lengths. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 1.92–2.31 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.15 Å) Ta–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the third O site, O is bonded to four equivalent Ba and two Ta atoms to form a mixture of distorted face and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the seventh O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Ta atoms.
DOI: 10.17188/1741914
title: Materials Data on GaSiNi6 by Materials Project

description: Ni6GaSi is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent SiNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Si atoms to form NiSi4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Si2Ni8 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Si bond lengths are 2.50 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Si atoms to form NiGa2Si2Ni8 cuboctahedra that share corners with twelve equivalent NiGa2Si2Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SiNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. Both Ni–Ga bond lengths are 2.54 Å. Both Ni–Si bond lengths are 2.45 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent SiNi12 cuboctahedra, edges with twenty-four NiSi4Ni8 cuboctahedra, faces with two equivalent SiNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Si is bonded to twelve Ni atoms to form SiNi12 cuboctahedra that share corners with four equivalent SiNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SiNi12 cuboctahedra, and faces with twelve NiSi4Ni8 cuboctahedra.
DOI: 10.17188/1741915
title: Materials Data on NaPr2Cl6 by Materials Project

description: NaPr2Cl6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six equivalent Cl atoms. All Na–Cl bond lengths are 2.96 Å. Pr is bonded in a 9-coordinate geometry to nine equivalent Cl atoms. There are six shorter (2.93 Å) and three longer (3.13 Å) Pr–Cl bond lengths. Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of edge and corner-sharing ClNaPr3 tetrahedra.
DOI: 10.17188/1741916
title: Materials Data on Li2FeF4 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: 10.17188/1741917
title: Materials Data on CsTl(SO5)2 by Materials Project

description: CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom.
DOI: 10.17188/1741918
title: Materials Data on Li13Ni15O28 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: 10.17188/1741919
title: Materials Data on Fe(CO3)2 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: 10.17188/1741920
title: Materials Data on RbLaSe2O13 by Materials Project

description: RbLaSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.57 Å. La is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.30–3.11 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.91 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Rb, one Se, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the fourth O site, O is bonded in a distorted water-like geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Se atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one La and one Se atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Rb, one La, and one Se atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one La and one O atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and one Se atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom.
DOI: 10.17188/1741921
title: Materials Data on Ca2Eu2In3Ge4 by Materials Project

description: Ca2Eu2In3Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five In and six Ge atoms. There are a spread of Ca–In bond distances ranging from 3.45–3.54 Å. There are a spread of Ca–Ge bond distances ranging from 3.17–3.37 Å. Eu is bonded in a 5-coordinate geometry to two equivalent In and five Ge atoms. Both Eu–In bond lengths are 3.56 Å. There are a spread of Eu–Ge bond distances ranging from 3.17–3.24 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ca, four equivalent Eu, and four Ge atoms to form face-sharing InCa4Eu4Ge4 cuboctahedra. There are two shorter (2.93 Å) and two longer (3.13 Å) In–Ge bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Ge atoms. There are a spread of In–Ge bond distances ranging from 2.75–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, two In, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ca, three equivalent Eu, and four In atoms.
DOI: 10.17188/1741923
title: Materials Data on Rb2TlAuBr6 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: 10.17188/1741924
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a water-like geometry to two Si4- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the third Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.11 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.24 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.96 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.88 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.92 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Mg2+ and three Si4- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Mg2+ and two Si4- atoms. The Si–Si bond length is 2.84 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. The Si–Si bond length is 2.46 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Mg2+ and three Si4- atoms.
DOI: 10.17188/1741925
title: Materials Data on HgTe by Materials Project

description: HgTe is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of Hg–Te bond distances ranging from 2.78–3.80 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.
DOI: 10.17188/1741926
title: Materials Data on LuIn2 by Materials Project

description: LuIn2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Lu–In bond distances ranging from 3.16–3.30 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Lu and six In atoms to form a mixture of distorted face, edge, and corner-sharing InLu6In6 cuboctahedra. There are a spread of In–In bond distances ranging from 3.14–3.38 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent In atoms. In the third In site, In is bonded in a distorted square co-planar geometry to four equivalent Lu and four equivalent In atoms.
DOI: 10.17188/1741927
title: Materials Data on PH6NO4 by Materials Project

description: NH4H2PO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.