cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286194
title: Materials Data on NaB2HO4 by Materials Project

description: NaB2HO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one B3+, and one H1+ atom.
DOI: 10.17188/1286197
title: Materials Data on Li2W2O7 by Materials Project

description: Li2W2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of W–O bond distances ranging from 1.79–2.14 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W6+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W6+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two W6+ atoms to form distorted edge-sharing OLi2W2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one W6+ atom.
DOI: 10.17188/1286198
title: Materials Data on H5CSO5F3 by Materials Project

description: CF3H5SO5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four H5SO5 clusters. In each H5SO5 cluster, there are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S4+ atom.
DOI: 10.17188/1286199
title: Materials Data on TlCrO4 by Materials Project

description: CrTlO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cr–O bond distances ranging from 1.61–1.71 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There is one shorter (1.61 Å) and three longer (1.69 Å) Cr–O bond length. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded in a distorted single-bond geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and two Tl3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr5+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Tl3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr5+ and three Tl3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Tl3+ atom.
DOI: 10.17188/1286200
title: Materials Data on K2PH3O5 by Materials Project

description: K2PH3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.67 Å) and one longer (2.74 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.72 Å. In the fourth 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 2.71–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.68 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom.
DOI: 10.17188/1286203
title: Materials Data on CuH9CSN4Cl3O by Materials Project

description: CuCN4H3SClH2H2O(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two hydrogen molecules, two water molecules, and two CuCN4H3SCl clusters. In each CuCN4H3SCl cluster, Cu2+ is bonded in a distorted trigonal planar geometry to one N2-, one S2-, and one Cl1- atom. The Cu–N bond length is 1.83 Å. The Cu–S bond length is 2.22 Å. The Cu–Cl bond length is 2.44 Å. C4+ is bonded in a linear geometry to two N2- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. The N–N bond length is 1.24 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the third N2- site, N2- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. In the fourth N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.34 Å. S2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom.
DOI: 10.17188/1286204
title: Materials Data on Co5RuO8 (SG: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: 10.17188/1286205
title: Materials Data on Ge3Ru2 by Materials Project

description: Ru2Ge3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.41 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.51 Å) and four longer (2.74 Å) Ru–Ge bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to five Ru atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Ru atoms.
DOI: 10.17188/1286206
title: Materials Data on Hf(MoO4)2 (SG:15) 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: 10.17188/1286207
title: Materials Data on BaP2(HO2)4 by Materials Project

description: Ba(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.
DOI: 10.17188/1286208
title: Materials Data on NaGa(H2N)4 by Materials Project

description: NaGa(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaGa(NH2)4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Na–N bond distances ranging from 2.37–2.42 Å. The Na–H bond length is 2.58 Å. Ga3+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight 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 Na1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1286209
title: Materials Data on Mg3Mn3(BO5)2 (SG:11) 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: 10.17188/1286210
title: Materials Data on H3CSN2 by Materials Project

description: CN2H3S crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen thiourea molecules. C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–S bond length is 1.78 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a distorted water-like geometry to one C4+ and one H1+ atom.
DOI: 10.17188/1286211
title: Materials Data on Fe2(MoO4)3 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1286214
title: Materials Data on KH3(SeO3)2 by Materials Project

description: KH3(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1286215
title: Materials Data on CaP2(HO2)4 by Materials Project

description: Ca(H2PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1286216
title: Materials Data on H4NClO4 by Materials Project

description: NH4ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.