cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280350
title: Materials Data on BaMgH4 by Materials Project

description: BaMgH4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.67–3.01 Å. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–H bond distances ranging from 1.89–2.11 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Mg2+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1280351
title: Materials Data on HPbBrO by Materials Project

description: Pb(OH)Br crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrobromic acid molecules and two PbHO ribbons oriented in the (1, 0, 0) direction. In each PbHO ribbon, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.48 Å) Pb–O bond lengths. 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 single-bond geometry to three equivalent Pb2+ and one H1+ atom.
DOI: 10.17188/1280352
title: Materials Data on H8Pd(NCl3)2 by Materials Project

description: (NH4)2PdCl6 is Fluorite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two PdCl6 clusters. In each PdCl6 cluster, Pd4+ is bonded in an octahedral geometry to six Cl1- atoms. All Pd–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom.
DOI: 10.17188/1280353
title: Materials Data on Eu(MgH3)2 by Materials Project

description: EuMg2H6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Mg–H bond distances ranging from 1.80–2.22 Å. Eu2+ is bonded to twelve H1- atoms to form a mixture of corner and face-sharing EuH12 cuboctahedra. There are eight shorter (2.52 Å) and four longer (2.65 Å) Eu–H bond lengths. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to two equivalent Mg2+ and four equivalent Eu2+ atoms to form a mixture of corner and edge-sharing HEu4Mg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1280354
title: Materials Data on Sr2YAlCu2O7 by Materials Project

description: YSr2AlCu2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.02 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.52 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one AlO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+, one Cu2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form a mixture of distorted face and corner-sharing OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°.
DOI: 10.17188/1280355
title: Materials Data on CuHClO by Materials Project

description: Cu(OH)Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(OH)Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.08 Å. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. 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 single-bond geometry to three equivalent Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cu2+ atoms.
DOI: 10.17188/1280356
title: Materials Data on KCaF3 by Materials Project

description: KCaF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–3.22 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. All Ca–F bond lengths are 2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are two shorter (2.26 Å) and four longer (2.27 Å) Ca–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to two K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three K1+ and two Ca2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three K1+ and two Ca2+ atoms.
DOI: 10.17188/1280357
title: Materials Data on HgH2NCl by Materials Project

description: HgNH2Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one HgNH2Cl sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- and four equivalent Cl1- atoms. Both Hg–N bond lengths are 2.12 Å. All Hg–Cl bond lengths are 3.15 Å. N3- is bonded in a distorted water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Hg2+ atoms.
DOI: 10.17188/1280358
title: Materials Data on EuMgH4 by Materials Project

description: MgEuH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Mg–H bond distances ranging from 1.89–2.04 Å. Eu2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Eu–H bond distances ranging from 2.36–2.67 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to one Mg2+ and three equivalent Eu2+ atoms. In the second H1- site, H1- is bonded to one Mg2+ and three equivalent Eu2+ atoms to form distorted corner-sharing HEu3Mg trigonal pyramids. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Eu2+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1280359
title: Materials Data on GaH3NF3 by Materials Project

description: GaNH3F3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of two GaNH3F3 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded to one N3- and five F1- atoms to form corner-sharing GaNF5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Ga–N bond length is 1.98 Å. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1280360
title: Materials Data on Rb2MgH4 by Materials Project

description: Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one H1- atom. The Rb–H bond length is 2.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.14 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.86 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Mg2+ atom.
DOI: 10.17188/1280361
title: Materials Data on Na2ZnH4(SeO5)2 by Materials Project

description: Na2ZnH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.65 Å) and three longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, and two H1+ atoms.
DOI: 10.17188/1280362
title: Materials Data on Na2Sn(HO)6 by Materials Project

description: Na2Sn(OH)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Na2Sn(OH)6 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.24 Å. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–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 one Na1+, one Sn4+, and one H1+ atom.
DOI: 10.17188/1280363
title: Materials Data on CeNiSnH by Materials Project

description: CeNiSnH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 3-coordinate geometry to six equivalent Sn and three equivalent H atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.39 Å. There are one shorter (2.28 Å) and two longer (2.41 Å) Ce–H bond lengths. Ni is bonded in a single-bond geometry to four equivalent Sn and one H atom. There are a spread of Ni–Sn bond distances ranging from 2.68–2.83 Å. The Ni–H bond length is 1.66 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Ce and four equivalent Ni atoms. H is bonded to three equivalent Ce and one Ni atom to form a mixture of edge and corner-sharing HCe3Ni tetrahedra.
DOI: 10.17188/1280364
title: Materials Data on RbP(HO2)2 by Materials Project

description: RbH2PO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.00 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.59 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 (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one P5+, and one H1+ atom.
DOI: 10.17188/1280365
title: Materials Data on HSO3F by Materials Project

description: SO2HOF is Iron Boride structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hypofluorous acid molecules and four sulfur dioxide molecules.
DOI: 10.17188/1280366
title: Materials Data on K10Hf3Mo12PbO48 by Materials Project

description: HfK10Hf2Mo12PbO48 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three hafnium molecules and one K10Hf2Mo12PbO48 framework. In the K10Hf2Mo12PbO48 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.95 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.65 Å) and three longer (3.03 Å) K–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.02 Å) and three longer (2.20 Å) Hf–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one HfO6 octahedra and corners with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Mo–O bond distances ranging from 1.94–2.28 Å. Pb2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Hf4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one O2- atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one O2- atom. The O–O bond length is 1.48 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mo6+, and one O2- atom.
DOI: 10.17188/1280367
title: Materials Data on K2H6PbO6 by Materials Project

description: K2PbH6O6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to three equivalent H1+ and six equivalent O2- atoms. All K–H bond lengths are 2.81 Å. There are three shorter (2.86 Å) and three longer (2.96 Å) K–O bond lengths. Pb4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a single-bond geometry to two equivalent K1+, one Pb4+, and one H1+ atom.
DOI: 10.17188/1280368
title: Materials Data on Zn2SiH2O5 by Materials Project

description: Zn2SiO3(OH)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two water molecules and one Zn4Si2O7(OH)2 framework. In the Zn4Si2O7(OH)2 framework, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Si–O bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1280369
title: Materials Data on AlSiHO4 by Materials Project

description: AlSiO3OH crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent SiO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. Si4+ is bonded to six O2- atoms to form distorted SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.75–2.17 Å. H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded to two equivalent Al3+, one Si4+, and one H1+ atom to form edge-sharing OAl2SiH tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+, one Si4+, and one H1+ atom.
DOI: 10.17188/1280370
title: Materials Data on KV2P2H4O13 by Materials Project

description: KV2P2H4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to two equivalent H and ten O atoms. Both K–H bond lengths are 2.83 Å. There are a spread of K–O bond distances ranging from 2.90–3.28 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one K, one V, and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one K and one V atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent K atoms.
DOI: 10.17188/1280371
title: Materials Data on Cs3MgH5 by Materials Project

description: Cs3MgH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.09–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.20 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.