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DOE OSTI2020

Materials Data on CdH3NO5 by Materials Project

CdNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CdNH3O5 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.50 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH3NO5 by Materials Project

CaNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH3O5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are six 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAgO2 by Materials Project

AgCuO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgCuO2 sheets oriented in the (1, 0, 0) direction. Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.17 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaN by Materials Project

CaGaN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaGaN sheet oriented in the (0, 0, 1) direction. Ca is bonded to five equivalent N atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.41 Å) and four longer (2.55 Å) Ca–N bond lengths. Ga is bonded in a single-bond geometry to one N atom. The Ga–N bond length is 1.86 Å. N is bonded to five equivalent Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPdS by Materials Project

PdPS crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two PdPS sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to two equivalent P2- and two equivalent S2- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Pd–P bond lengths. Both Pd–S bond lengths are 2.38 Å. P2- is bonded to two equivalent Pd4+, one P2-, and one S2- atom to form distorted corner-sharing PPPd2S tetrahedra. The P–P bond length is 2.24 Å. The P–S bond length is 2.13 Å. S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd4+ and one P2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ni2 by Materials Project

Dy3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Dy3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.80 Å) and two longer (2.88 Å) Dy–Ni bond lengths. In the second Dy site, Dy is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.77 Å) and one longer (2.78 Å) Dy–Ni bond lengths. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.03 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Dy and one Ni atom. The Ni–Ni bond length is 2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Dy and two Ni atoms. The Ni–Ni bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPSe3 by Materials Project

HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VAs2H4O9 by Materials Project

VAs2H4O9 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two VAs2H4O9 sheets oriented in the (0, 0, 1) direction. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTe3 by Materials Project

NdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdTe3 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Nd–Te bond distances ranging from 3.25–3.38 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cu by Materials Project

Ti2Cu crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ti2Cu sheets oriented in the (0, 0, 1) direction. Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Se19 by Materials Project

Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Fe2F3 by Materials Project

Zr2Fe2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Fe2F3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four F atoms. The Zr–Fe bond length is 2.84 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.44 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three F atoms. The Zr–Fe bond length is 2.68 Å. There are a spread of Zr–F bond distances ranging from 2.09–2.35 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are one shorter (2.21 Å) and two longer (2.38 Å) Zr–F bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one F atom. The Fe–F bond length is 1.97 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 2.35 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Zr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the fourth F site, F is bonded in a 3-coordinate geometry to two Zr and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPH4ClO3 by Materials Project

NiPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiPH4O3Cl sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form NiCl2O4 octahedra that share corners with two equivalent NiCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one NiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.32 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPH4ClO3 by Materials Project

CoPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CoPH4O3Cl sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Co–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.34 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Co2+ and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SO4 by Materials Project

Hg2SO4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Hg2SO4 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.83 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.53 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2SeO4 by Materials Project

Hg2SeO4 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Hg2SeO4 sheet oriented in the (1, 0, 0) direction. Hg2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.77 Å. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.72 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO by Materials Project

BaO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaO sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO4 trigonal pyramids. All Ba–O bond lengths are 2.61 Å. O2- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbOF2 by Materials Project

NbOF2 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two NbOF2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–O bond lengths are 1.94 Å. All Nb–F bond lengths are 2.13 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. F1- is bonded in a water-like geometry to two equivalent Nb4+ atoms.

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