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DOE OSTI2020

Materials Data on HPbCSNO by Materials Project

PbCNHSO crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two PbCNHSO ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 4-coordinate geometry to one N3- and three equivalent O2- atoms. The Pb–N bond length is 2.56 Å. There are one shorter (2.42 Å) and two longer (2.48 Å) Pb–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. N3- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Br7 by Materials Project

In4Br7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent In+1.75+ sites. In the first In+1.75+ site, In+1.75+ is bonded in a 3-coordinate geometry to three equivalent Br1- atoms. All In–Br bond lengths are 3.26 Å. In the second In+1.75+ site, In+1.75+ is bonded in a tetrahedral geometry to four Br1- atoms. All In–Br bond lengths are 2.54 Å. In the third In+1.75+ site, In+1.75+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.25 Å) and one longer (3.42 Å) In–Br bond lengths. In the fourth In+1.75+ site, In+1.75+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.72 Å. In the fifth In+1.75+ site, In+1.75+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All In–Br bond lengths are 3.54 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two In+1.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.75+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to two In+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(TeO4)2 by Materials Project

(Co6Te4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Co6Te4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.50 Å. In the Co6Te4O15 framework, there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Co–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to four Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+2.67+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co+2.67+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Co+2.67+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2S4(NCl3)3 by Materials Project

N3S4Te2Cl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one Te2Cl9 ribbon oriented in the (0, -1, 1) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.57 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the Te2Cl9 ribbon, there are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.36–3.16 Å. In the second Te5+ site, Te5+ is bonded to six Cl1- atoms to form a mixture of corner and edge-sharing TeCl6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Te–Cl bond distances ranging from 2.38–2.98 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Te5+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2IO by Materials Project

LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. Both Li–O bond lengths are 2.12 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. Both Li–O bond lengths are 2.10 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Li–I bond lengths. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3I7 by Materials Project

CsMo3I7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six I1- atoms. All Cs–I bond lengths are 3.97 Å. In the second Cs1+ site, Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six MoI5 square pyramids and faces with six MoI5 square pyramids. There are a spread of Cs–I bond distances ranging from 4.14–4.40 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one CsI12 cuboctahedra, edges with four MoI5 square pyramids, and a faceface with one CsI12 cuboctahedra. There are a spread of Mo–I bond distances ranging from 2.80–2.89 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2H4O9 by Materials Project

Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Re2H4O9 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.76–2.11 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Re–O bond distances ranging from 1.73–1.79 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsCl2F3 by Materials Project

AsCl4AsF6 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two AsCl4 clusters and two AsF6 clusters. In each AsCl4 cluster, As5+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All As–Cl bond lengths are 2.10 Å. Cl1- is bonded in a distorted single-bond geometry to one As5+ atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYbP2H4O9 by Materials Project

KYbP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.95 Å. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent YbO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.97 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 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Yb3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InF6 by Materials Project

K3InF6 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the second K1+ site, K1+ is bonded in a q6 geometry to twelve equivalent F1- atoms. All K–F bond lengths are 3.22 Å. In the third K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six InF6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are three shorter (2.60 Å) and three longer (2.61 Å) K–F bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) K–F bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All In–F bond lengths are 2.12 Å. In the second In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All In–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNb2NO5 by Materials Project

YNb2NO5 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.29–2.88 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.67 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.71 Å. There are a spread of Y–O bond distances ranging from 2.29–2.73 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Y–N bond length is 2.34 Å. There are a spread of Y–O bond distances ranging from 2.27–2.85 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 2.00 Å. There are a spread of Nb–O bond distances ranging from 1.88–2.32 Å. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbN2O4 octahedra and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Nb–N bond length is 2.26 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form distorted corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (1.97 Å) and one longer (2.19 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.87 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.40 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.88 Å. There are a spread of Nb–O bond distances ranging from 1.91–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.87–2.41 Å. In the seventh Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.81 Å) and one longer (2.53 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Y3+ and one Nb5+ atom. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PHSF2 by Materials Project

PHSF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 25758-61-6 molecules. P5+ is bonded in a 4-coordinate geometry to one H1-, one S2-, and two F1- atoms. The P–H bond length is 1.41 Å. The P–S bond length is 1.89 Å. Both P–F bond lengths are 1.58 Å. H1- is bonded in a single-bond geometry to one P5+ atom. S2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PHOF2 by Materials Project

PHOF2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight phosphine oxide, difluoro- molecules. P5+ is bonded in a distorted tetrahedral geometry to one H1-, one O2-, and two F1- atoms. The P–H bond length is 1.40 Å. The P–O bond length is 1.47 Å. Both P–F bond lengths are 1.57 Å. H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Growth of Mesoscale Ordered Two-Dimensional Hydrogen-Bond Organic Framework with the Observation of Flat Band

Flat bands (FBs), presenting a strongly interacting quantum system, have drawn increasing interest recently. However, experimental growth and synthesis of FB materials have been challenging and have remained elusive for the ideal form of monolayer materials where the FB arises from destructive quantum interference as predicted in 2D lattice models. Here, we report surface growth of a self-assembled monolayer of 2D hydrogen-bond (H-bond) organic frameworks (HOFs) of 1,3,5-tris(4-hydroxyphenyl)benzene (THPB) on Au(111) substrate and the observation of FB. High-resolution scanning tunneling microscopy or spectroscopy shows mesoscale, highly ordered, and uniform THPB HOF domains, while angle-resolved photoemission spectroscopy highlights a FB over the whole Brillouin zone. Density-functional-theory calculations and analyses reveal that the observed topological FB arises from a hidden electronic breathing-kagome lattice without atomically breathing bonds. In conclusion, our findings demonstrate that self-assembly of HOFs provides a viable approach for synthesis of 2D organic topological materials, paving the way to explore many-body quantum states of topological FBs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on KGdP2H4O9 by Materials Project

KGdP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Be2C5 by Materials Project

Be2U4C5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.81 Å. In the second Be2+ site, Be2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Be–C bond lengths are 1.88 Å. There are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six C4- atoms to form UC6 octahedra that share corners with five equivalent UC6 octahedra, edges with two equivalent UC6 octahedra, and edges with six equivalent UC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of U–C bond distances ranging from 1.99–2.52 Å. In the second U4+ site, U4+ is bonded to five C4- atoms to form UC5 square pyramids that share corners with four equivalent UC5 square pyramids, edges with six equivalent UC6 octahedra, and edges with two equivalent UC5 square pyramids. There are a spread of U–C bond distances ranging from 2.46–2.51 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second C4- site, C4- is bonded to one Be2+ and five U4+ atoms to form a mixture of corner and edge-sharing CU5Be octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third C4- site, C4- is bonded in a linear geometry to two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH2Cl5O3 by Materials Project

FeH2O3Cl5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four FeH2O3Cl5 ribbons oriented in the (0, 1, 0) direction. Fe is bonded in a distorted tetrahedral geometry to one O and three Cl atoms. The Fe–O bond length is 1.89 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Fe–Cl bond lengths. H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.69 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Cl atom. The O–Cl bond length is 1.62 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Fe atom. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Fe and one H atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH17C6NCl by Materials Project

CH3BC5NH14Cl crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two methane molecules and two BC5NH14Cl clusters. In each BC5NH14Cl cluster, B3+ is bonded in a tetrahedral geometry to one N3-, two H1+, and one Cl1- atom. The B–N bond length is 1.64 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.89 Å. There are five inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. The C–C bond length is 1.52 Å. All C–H bond lengths are 1.10 Å. In the fifth C+2.67- site, C+2.67- is bonded in a 4-coordinate geometry to one C+2.67-, one N3-, and two H1+ atoms. The C–N bond length is 1.52 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+2.67- atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗