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DOE OSTI2020

Materials Data on CsMg6BO7 by Materials Project

CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 2.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.44 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.44 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mg–O bond distances ranging from 1.91–2.49 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH14SO11 by Materials Project

V(H2O)6H2OSO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, four water molecules, and four V(H2O)6 clusters. In two of the V(H2O)6 clusters, V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.16–2.19 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In two of the V(H2O)6 clusters, V2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.16 Å) and two longer (2.23 Å) V–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BrNO by Materials Project

ONBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ONBr clusters. N3- is bonded in a single-bond geometry to one O2- and two equivalent Br5+ atoms. The N–O bond length is 1.14 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) N–Br bond lengths. O2- is bonded in a single-bond geometry to one N3- atom. Br5+ is bonded in a distorted L-shaped geometry to two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GeH3S3O2 by Materials Project

K3GeH3S3O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.26–3.85 Å. There are one shorter (3.10 Å) and one longer (3.11 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+, five S2-, and two O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–S bond distances ranging from 3.22–3.84 Å. There are one shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+, four S2-, and two O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–S bond distances ranging from 3.15–3.38 Å. There are one shorter (2.85 Å) and one longer (2.96 Å) K–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Ge–S bond lengths are 2.21 Å. The Ge–O bond length is 1.86 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ge4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(CoSe4)2 by Materials Project

Ta11Co2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.50 Å. There are one shorter (2.56 Å) and two longer (2.75 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.87 Å. There are two shorter (2.64 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.71 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.76 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Co and two equivalent Se atoms. Both Ta–Co bond lengths are 2.77 Å. Both Ta–Se bond lengths are 2.71 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(FeSe4)2 by Materials Project

Ta11Fe2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.47 Å. There are one shorter (2.56 Å) and two longer (2.77 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.92 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.57 Å. There are two shorter (2.71 Å) and one longer (2.72 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Fe and four Se atoms. The Ta–Fe bond length is 2.90 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.75 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three Se atoms. Both Ta–Fe bond lengths are 2.50 Å. There are one shorter (2.63 Å) and two longer (2.74 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Fe and two equivalent Se atoms. Both Ta–Fe bond lengths are 2.75 Å. Both Ta–Se bond lengths are 2.73 Å. Fe is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5(IF4)2 by Materials Project

Pb5(IF4)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.78 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.35 Å. There are a spread of Pb–F bond distances ranging from 2.55–3.03 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three equivalent I1- and seven F1- atoms. All Pb–I bond lengths are 3.87 Å. There are a spread of Pb–F bond distances ranging from 2.44–2.73 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.82 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three equivalent I1- and four F1- atoms. All Pb–I bond lengths are 3.33 Å. There are one shorter (2.34 Å) and three longer (2.59 Å) Pb–F bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 9-coordinate geometry to six Pb2+ and three equivalent F1- atoms. All I–F bond lengths are 3.67 Å. In the second I1- site, I1- is bonded in a 12-coordinate geometry to six Pb2+ and six F1- atoms. All I–F bond lengths are 3.81 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with four FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, and edges with three equivalent FPb4 trigonal pyramids. In the second F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted FPb4I3 tetrahedra that share corners with ten FPb4 trigonal pyramids, edges with nine FPb4I3 tetrahedra, and a faceface with one FPb4I3 trigonal pyramid. In the third F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form a mixture of distorted face, edge, and corner-sharing FPb4I3 trigonal pyramids. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 trigonal pyramids that share corners with six FPb4I3 tetrahedra, corners with six equivalent FPb4 trigonal pyramids, edges with three equivalent FPb4 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with six equivalent FPb4 tetrahedra, corners with six FPb4 trigonal pyramids, edges with three equivalent FPb4I3 tetrahedra, and edges with three equivalent FPb4 trigonal pyramids. In the sixth F1- site, F1- is bonded to four Pb2+ and three equivalent I1- atoms to form distorted edge-sharing FPb4I3 tetrahedra. In the seventh F1- site, F1- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb10O18 by Materials Project

LiNb10O18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.75 Å. There are five inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–45°. There are a spread of Nb–O bond distances ranging from 2.08–2.20 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with three NbO6 octahedra, corners with five NbO5 square pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–55°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, and edges with two NbO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 2.05–2.20 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, edges with two NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.16 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Nb+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC2Se2(N2Cl)2 by Materials Project

C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+1.50-, one Te4+, and one Cl1- atom. The Se–Cl bond length is 2.20 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N+1.50- and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ClO by Materials Project

Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(VGa2)2 by Materials Project

Zr3(VGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.07 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.97 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.96–3.15 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two equivalent V and six Ga atoms. Both Zr–V bond lengths are 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.96 Å. In the fourth Zr site, Zr is bonded to seven Ga atoms to form a mixture of distorted edge and corner-sharing ZrGa7 pentagonal bipyramids. There are a spread of Zr–Ga bond distances ranging from 2.73–3.06 Å. In the fifth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 2.98 Å. There are a spread of Zr–Ga bond distances ranging from 2.73–2.99 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.90–2.97 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of V–Ga bond distances ranging from 2.59–2.79 Å. In the second V site, V is bonded in a 12-coordinate geometry to five Zr, two equivalent V, and five Ga atoms. There are one shorter (2.53 Å) and one longer (2.89 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four equivalent V atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Zr and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.79 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent V, and three Ga atoms. The Ga–Ga bond length is 2.65 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, four V, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn3Cu2(PO4)6 by Materials Project

Li5Mn3Cu2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Cu1+ and four O2- atoms. The Li–Cu bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.64–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Cu1+ and three O2- atoms. The Li–Cu bond length is 2.31 Å. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (2.19 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and three O2- atoms. The Li–P bond length is 1.96 Å. There are a spread of Li–O bond distances ranging from 1.43–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.38 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–1.87 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.46 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.49 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.28–2.69 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.69–1.94 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.73–2.07 Å. In the second P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–1.99 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.43–1.73 Å. In the fourth P5+ site, P5+ is bonded in a 5-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–2.15 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.42–1.66 Å. In the sixth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.10–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn+3.67+, one Cu1+, one P5+, and two O2- atoms. The O–O bond length is 1.45 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one O2- atom. The O–O bond length is 1.54 Å. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+3.67+, one P5+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn+3.67+, one Cu1+, one P5+, and two O2- atoms. The O–O bond length is 1.62 Å. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu1+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted L-shaped geometry to two Li1+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe2(PO4)3 by Materials Project

NaGe2P3O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Co29(Si2B5)2 by Materials Project

CoSm3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Sm3Co28(B5Si2)2 framework. In the Sm3Co28(B5Si2)2 framework, there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.20 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Sm–Si bond lengths are 3.25 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are two shorter (2.05 Å) and one longer (2.12 Å) Co–B bond lengths. The Co–Si bond length is 2.33 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.09 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.56 Å. In the third Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.91 Å. There are one shorter (2.39 Å) and two longer (2.42 Å) Co–Si bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.06–2.12 Å. The Co–Si bond length is 2.35 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. Both Co–B bond lengths are 2.13 Å. Both Co–Si bond lengths are 2.67 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Co–B bond distances ranging from 2.06–2.11 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. In the second B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.00 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. Si4- is bonded to three Sm3+ and nine Co+1.28+ atoms to form a mixture of distorted corner, edge, and face-sharing SiSm3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USiSe by Materials Project

USiSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the second U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the third U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the fourth U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.75 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaTi4(PO4)6 by Materials Project

KNaTi4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.69 Å. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.64 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.98 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U12Ge3Te20 by Materials Project

U12Ge3Te20 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the second U site, U is bonded to seven Te atoms to form distorted edge-sharing UTe7 pentagonal bipyramids. There are a spread of U–Te bond distances ranging from 3.07–3.27 Å. In the third U site, U is bonded in a 9-coordinate geometry to two equivalent Ge and seven Te atoms. Both U–Ge bond lengths are 3.21 Å. There are a spread of U–Te bond distances ranging from 3.13–3.24 Å. In the fourth U site, U is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of U–Te bond distances ranging from 3.18–3.33 Å. In the fifth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.30 Å. In the sixth U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.22 Å. There are a spread of U–Te bond distances ranging from 3.17–3.31 Å. In the seventh U site, U is bonded in a 9-coordinate geometry to one Ge and eight Te atoms. The U–Ge bond length is 3.21 Å. There are a spread of U–Te bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four U and four equivalent Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. All Ge–Te bond lengths are 2.92 Å. In the second Ge site, Ge is bonded to four U and four Te atoms to form distorted GeU4Te4 hexagonal bipyramids that share corners with twelve TeU5 trigonal bipyramids, edges with four TeU5 trigonal bipyramids, and faces with two equivalent GeU4Te4 hexagonal bipyramids. There are two shorter (2.91 Å) and two longer (2.92 Å) Ge–Te bond lengths. There are eleven inequivalent Te sites. In the first Te site, Te is bonded to five U atoms to form a mixture of distorted edge and corner-sharing TeU5 trigonal bipyramids. In the second Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four equivalent TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the third Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four U atoms. In the sixth Te site, Te is bonded in a 6-coordinate geometry to four U and two equivalent Ge atoms. In the seventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, and edges with eight TeU5 trigonal bipyramids. In the eighth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the ninth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with five GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the tenth Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with three equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, an edgeedge with one GeU4Te4 hexagonal bipyramid, and edges with eight TeU5 trigonal bipyramids. In the eleventh Te site, Te is bonded to five U atoms to form distorted TeU5 trigonal bipyramids that share corners with two equivalent GeU4Te4 hexagonal bipyramids, corners with four TeU5 trigonal bipyramids, edges with two equivalent GeU4Te4 hexagonal bipyramids, and edges with eight TeU5 trigonal bipyramids.

36 MATERIALS SCIENCE↗