cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682205
title: Materials Data on K4Eu2U(GeO4)4 by Materials Project

description: K4UEu2(GeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with four GeO4 tetrahedra, edges with three equivalent KO7 pentagonal bipyramids, edges with two GeO4 tetrahedra, and a faceface with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of K–O bond distances ranging from 2.89–3.11 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent KO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.89–2.25 Å. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.66 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.74–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one UO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one U6+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Eu3+, and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent K1+, one Eu3+, and one Ge4+ atom to form distorted edge-sharing OK2EuGe trigonal pyramids. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Eu3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Eu3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one U6+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one Eu3+ atom.
DOI: 10.17188/1682206
title: Materials Data on Li2MgH4 by Materials Project

description: Li2MgH4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 octahedra that share corners with four equivalent LiH6 octahedra, corners with four equivalent MgH6 octahedra, edges with two equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and faces with two equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Li–H bond distances ranging from 1.92–2.14 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with eight equivalent LiH6 octahedra, edges with two equivalent MgH6 octahedra, and edges with four equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. All Mg–H bond lengths are 1.96 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Li1+ and one Mg2+ atom to form distorted HLi4Mg trigonal bipyramids that share corners with five equivalent HLi4Mg trigonal bipyramids, corners with four equivalent HLi2Mg2 trigonal pyramids, edges with four equivalent HLi4Mg trigonal bipyramids, and edges with four equivalent HLi2Mg2 trigonal pyramids. In the second H1- site, H1- is bonded to two equivalent Li1+ and two equivalent Mg2+ atoms to form HLi2Mg2 trigonal pyramids that share corners with four equivalent HLi4Mg trigonal bipyramids, corners with six equivalent HLi2Mg2 trigonal pyramids, edges with four equivalent HLi4Mg trigonal bipyramids, and an edgeedge with one HLi2Mg2 trigonal pyramid.
DOI: 10.17188/1682207
title: Materials Data on Lu3Ge3Ru2 by Materials Project

description: Lu3Ru2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Ru and six Ge atoms. There are one shorter (3.07 Å) and three longer (3.11 Å) Lu–Ru bond lengths. There are a spread of Lu–Ge bond distances ranging from 2.96–3.10 Å. In the second Lu site, Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Lu–Ru bond lengths are 3.19 Å. There are a spread of Lu–Ge bond distances ranging from 2.89–3.25 Å. Ru is bonded in a 10-coordinate geometry to six Lu and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Lu, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ru atoms.
DOI: 10.17188/1682208
title: Materials Data on Ag2C4Br3N by Materials Project

description: Ag2Br3C4N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four C4N clusters and two Ag2Br3 ribbons oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.57 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each Ag2Br3 ribbon, Ag1+ is bonded to four Br1- atoms to form a mixture of distorted edge and corner-sharing AgBr4 tetrahedra. There are a spread of Ag–Br bond distances ranging from 2.58–2.93 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1682209
title: Materials Data on ThSi3Os by Materials Project

description: ThOsSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th4+ is bonded to twelve Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ThSi12 cuboctahedra. There are a spread of Th–Si bond distances ranging from 3.11–3.42 Å. Os8+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.37 Å) and four longer (2.39 Å) Os–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted single-bond geometry to four equivalent Th4+, one Os8+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.63 Å. In the second Si4- site, Si4- is bonded in a distorted bent 120 degrees geometry to four equivalent Th4+, two equivalent Os8+, and two equivalent Si4- atoms.
DOI: 10.17188/1682210
title: Materials Data on TaNb2Re by Materials Project

description: TaNb2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaNb2Re ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Nb atoms. Both Ta–Nb bond lengths are 2.38 Å. Nb is bonded in a linear geometry to one Ta and one Re atom. The Nb–Re bond length is 2.26 Å. Re is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1682211
title: Materials Data on Zr6Ga16Ir7 by Materials Project

description: Zr6Ir7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Ga atoms. All Zr–Ir bond lengths are 3.19 Å. There are four shorter (2.79 Å) and four longer (3.13 Å) Zr–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing IrZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Ir atoms.
DOI: 10.17188/1682212
title: Materials Data on LiAlVO4 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: 10.17188/1682213
title: Materials Data on Sr3ZrTi2O9 by Materials Project

description: Sr3ZrTi2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent ZrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.10 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.09 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are five shorter (2.09 Å) and one longer (2.11 Å) Zr–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent ZrO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Zr4+, and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1682214
title: Materials Data on Nd5(In2Pt)2 by Materials Project

description: Nd5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Nd–Pt bond lengths are 2.94 Å. There are a spread of Nd–In bond distances ranging from 3.32–3.53 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Nd–Pt bond lengths. There are a spread of Nd–In bond distances ranging from 3.43–3.50 Å. In the third Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.34 Å) and four longer (3.45 Å) Nd–In bond lengths. Pt is bonded in a 8-coordinate geometry to six Nd and three In atoms. There are a spread of Pt–In bond distances ranging from 2.99–3.47 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Nd, two equivalent Pt, and one In atom. The In–In bond length is 3.41 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Nd, one Pt, and one In atom.
DOI: 10.17188/1682215
title: Materials Data on LiCo4O5 by Materials Project

description: LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Co bond distances ranging from 2.05–2.18 Å.
DOI: 10.17188/1682217
title: Materials Data on Hf2MnNi by Materials Project

description: Hf2MnNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MnNi ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mn and one Ni atom. The Hf–Mn bond length is 2.30 Å. The Hf–Ni bond length is 2.33 Å. Mn is bonded in a linear geometry to two equivalent Hf atoms. Ni is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1682218
title: Materials Data on KUH3SO8 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: 10.17188/1682219
title: Materials Data on Na3Ce by Materials Project

description: Na3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Ce atoms to form NaNa8Ce4 cuboctahedra that share corners with twelve equivalent NaNa8Ce4 cuboctahedra, edges with eight equivalent CeNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ce4 cuboctahedra, faces with four equivalent CeNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Ce4 cuboctahedra. All Na–Na bond lengths are 3.73 Å. All Na–Ce bond lengths are 3.73 Å. Ce is bonded to twelve equivalent Na atoms to form CeNa12 cuboctahedra that share corners with twelve equivalent CeNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Ce4 cuboctahedra, faces with six equivalent CeNa12 cuboctahedra, and faces with twelve equivalent NaNa8Ce4 cuboctahedra.
DOI: 10.17188/1682220
title: Materials Data on Pr2S3O20 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: 10.17188/1682222
title: Materials Data on Li3(CoO2)4 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: 10.17188/1682223
title: Materials Data on MnGaNi2 by Materials Project

description: Ni2MnGa crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with twelve equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn4Ni8 cuboctahedra, edges with sixteen equivalent NiMn4Ga4Ni4 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six equivalent MnGa4Ni8 cuboctahedra, and faces with eight equivalent NiMn4Ga4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.56 Å. All Mn–Ga bond lengths are 2.65 Å. Ni is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Ga atoms to form distorted NiMn4Ga4Ni4 cuboctahedra that share corners with twelve equivalent NiMn4Ga4Ni4 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent NiMn4Ga4Ni4 cuboctahedra, edges with eight equivalent GaMn4Ni8 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten equivalent NiMn4Ga4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. All Ni–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Mn and eight equivalent Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with twelve equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen equivalent NiMn4Ga4Ni4 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six equivalent GaMn4Ni8 cuboctahedra, and faces with eight equivalent NiMn4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1682224
title: Materials Data on Tb2F15 by Materials Project

description: (TbF7)4F2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules and four TbF7 ribbons oriented in the (0, 0, 1) direction. In each TbF7 ribbon, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted hexagonal bipyramidal geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.22–2.33 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Tb–F bond distances ranging from 2.20–2.46 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Tb atom. In the second F site, F is bonded in a single-bond geometry to one Tb atom. In the third F site, F is bonded in a linear geometry to two Tb atoms. In the fourth F site, F is bonded in a single-bond geometry to one Tb atom. In the fifth F site, F is bonded in a single-bond geometry to one Tb atom. In the sixth F site, F is bonded in a single-bond geometry to one Tb atom. In the seventh F site, F is bonded in a single-bond geometry to one Tb atom.
DOI: 10.17188/1682225
title: Materials Data on Li4Ni2(PO4)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: 10.17188/1682227
title: Materials Data on Ba2Ca(PO4)4 by Materials Project

description: Ba2Ca(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Ca, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Ca, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom.
DOI: 10.17188/1682628
title: Materials Data on Sr2HI2 by Materials Project

description: (ISr)4H2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one hydrogen molecule and two ISr clusters. In each ISr cluster, Sr is bonded in a single-bond geometry to one I atom. The Sr–I bond length is 2.93 Å. I is bonded in a single-bond geometry to one Sr atom.