cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284540
title: Materials Data on V2Bi4O11 by Materials Project

description: Bi4V2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.95 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.78 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom.
DOI: 10.17188/1284544
title: Materials Data on Nb2NiO6 by Materials Project

description: NiNb2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.12 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.38 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted edge-sharing NbO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.99–2.20 Å. Ni2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.93 Å) and two longer (2.07 Å) Ni–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Ni2+, and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one O2- atom.
DOI: 10.17188/1284545
title: Materials Data on Nb2SiTe4 by Materials Project

description: Nb2SiTe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.80–2.99 Å. In the second Nb2+ site, Nb2+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.76–3.02 Å. Si4+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Si–Te bond distances ranging from 2.71–3.35 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb2+ and one Si4+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb2+ and one Si4+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1284548
title: Materials Data on Na3(CoO2)4 by Materials Project

description: Na3(CoO2)4 crystallizes in the triclinic P-1 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 2.29–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.40 Å) Na–O bond lengths. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with three equivalent ONa3Co3 octahedra, corners with six ONa2Co3 square pyramids, edges with three equivalent ONa3Co3 octahedra, and edges with five ONa2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to two Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with nine ONa2Co3 square pyramids, edges with four equivalent ONa3Co3 octahedra, and edges with four ONa2Co3 square pyramids. In the third O2- site, O2- is bonded to three Na1+ and three Co+3.25+ atoms to form distorted ONa3Co3 octahedra that share corners with three equivalent ONa3Co3 octahedra, corners with three equivalent ONa2Co3 square pyramids, an edgeedge with one ONa3Co3 octahedra, and edges with eleven ONa2Co3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two Na1+ and three Co+3.25+ atoms to form ONa2Co3 square pyramids that share corners with nine ONa2Co3 square pyramids, edges with four equivalent ONa3Co3 octahedra, and edges with four ONa2Co3 square pyramids.
DOI: 10.17188/1284549
title: Materials Data on K2BaNi(NO2)6 by Materials Project

description: K2Ba(NO2)6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one nickel molecule and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.02–3.41 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.50 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.28 Å. There are six inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the sixth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.
DOI: 10.17188/1284550
title: Materials Data on LiMn3Al2(HO2)6 by Materials Project

description: LiAl2(HO)6(MnO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiAl2(HO)6 sheet oriented in the (0, 0, 1) direction and one MnO2 sheet oriented in the (0, 0, 1) direction. In the LiAl2(HO)6 sheet, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with six equivalent AlO6 octahedra. There are four shorter (2.10 Å) and two longer (2.14 Å) Li–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.93 Å) Al–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom. In the MnO2 sheet, there are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.15 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1284551
title: Materials Data on LiNi4O5 (SG:87) 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: 10.17188/1284552
title: Materials Data on K2NaVOF5 (SG:107) 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: 10.17188/1284553
title: Materials Data on TlInS2 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: 10.17188/1284554
title: Materials Data on ZnH4(ClO3)2 by Materials Project

description: ZnH4(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a trigonal planar geometry to one Zn, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. In the third O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. Cl is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1284555
title: Materials Data on NaH3CN4O by Materials Project

description: NaCN4H3O crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one NaCN4H3O sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four equivalent N+1.50- and two equivalent O2- atoms to form face-sharing NaN4O2 octahedra. All Na–N bond lengths are 2.59 Å. Both Na–O bond lengths are 2.40 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+1.50- and one H1+ atom. Both C–N bond lengths are 1.34 Å. The C–H bond length is 1.09 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.50- site, N+1.50- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one N+1.50- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1284556
title: Materials Data on Ag7NO8 by Materials Project

description: Ag7NO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag+1.57+ sites. In the first Ag+1.57+ site, Ag+1.57+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ag–O bond lengths are 2.27 Å. In the second Ag+1.57+ site, Ag+1.57+ is bonded in a 5-coordinate geometry to one N5+ and four equivalent O2- atoms. The Ag–N bond length is 2.19 Å. All Ag–O bond lengths are 2.39 Å. N5+ is bonded to six equivalent Ag+1.57+ atoms to form NAg6 octahedra that share corners with twenty-four equivalent OAg4 tetrahedra. O2- is bonded to four Ag+1.57+ atoms to form distorted OAg4 tetrahedra that share corners with three equivalent NAg6 octahedra, a cornercorner with one OAg4 tetrahedra, edges with three equivalent OAg4 tetrahedra, and faces with three equivalent OAg4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1284557
title: Materials Data on K3NaFeCl6 by Materials Project

description: K3NaFeCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share faces with two equivalent FeCl6 octahedra. There are four shorter (2.84 Å) and two longer (2.98 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both K–Cl bond lengths are 2.97 Å. Na1+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Na–Cl bond lengths are 2.46 Å. Fe2+ is bonded to six Cl1- atoms to form distorted FeCl6 octahedra that share faces with two equivalent KCl6 octahedra. There are four shorter (2.39 Å) and two longer (2.71 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two K1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Fe2+ atom.
DOI: 10.17188/1284558
title: Materials Data on NdAsSe by Materials Project

description: NdAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are two shorter (3.18 Å) and two longer (3.30 Å) Nd–As bond lengths. There are a spread of Nd–Se bond distances ranging from 2.96–3.14 Å. As1- is bonded in a 7-coordinate geometry to four equivalent Nd3+ and three equivalent As1- atoms. There are one shorter (2.52 Å) and two longer (2.87 Å) As–As bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Nd3+ atoms.
DOI: 10.17188/1284559
title: Materials Data on Na2BH4ClO4 by Materials Project

description: Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.48 Å. Both Na–Cl bond lengths are 2.86 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. All B–O bond lengths are 1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom. Cl1- is bonded to four equivalent Na1+ atoms to form distorted corner-sharing ClNa4 trigonal pyramids.
DOI: 10.17188/1284560
title: Materials Data on Ag2H2IOF by Materials Project

description: Ag2H2OIF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one O2-, two equivalent I1-, and one F1- atom. The Ag–O bond length is 2.43 Å. There are one shorter (2.81 Å) and one longer (2.90 Å) Ag–I bond lengths. The Ag–F bond length is 2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one O2-, two equivalent I1-, and one F1- atom. The Ag–O bond length is 2.35 Å. There are one shorter (2.86 Å) and one longer (2.94 Å) Ag–I bond lengths. The Ag–F bond length is 2.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted water-like geometry to two Ag1+ and two H1+ atoms. I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms. F1- is bonded in a distorted tetrahedral geometry to two Ag1+ and two H1+ atoms.
DOI: 10.17188/1284561
title: Materials Data on AgSbH2C2(NF3)2 by Materials Project

description: AgC2SbH2(NF3)2 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two AgC2SbH2(NF3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to two equivalent N3- and four equivalent F1- atoms to form AgN2F4 octahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Ag–N bond lengths are 2.09 Å. All Ag–F bond lengths are 2.82 Å. C3+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.08 Å. Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with four equivalent AgN2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sb–F bond lengths are 1.93 Å. N3- is bonded in a linear geometry to one Ag1+ and one C3+ atom. H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom.
DOI: 10.17188/1284562
title: Materials Data on SnPHO4 by Materials Project

description: SnHPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.67 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ 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 distorted bent 120 degrees geometry to one Sn2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P5+ atom.
DOI: 10.17188/1284563
title: Materials Data on BaH4(ClO)2 by Materials Project

description: BaH4(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.39 Å. There are four 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 0.99 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. 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 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 water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.