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DOE OSTI2013

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (1, 1, -1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.08 Å. The Ag–S bond length is 1.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.61 Å. There are one shorter (2.85 Å) and one longer (3.35 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two S2- and one I1- atom. There are one shorter (2.79 Å) and one longer (2.80 Å) Ag–S bond lengths. The Ag–I bond length is 2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.01 Å. The Ag–S bond length is 1.17 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.57 Å. There are one shorter (2.86 Å) and one longer (3.34 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one I1- atom. The Ag–I bond length is 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPb9O11 by Materials Project

TiPb9O11 crystallizes in the tetragonal P4 space group. The structure is two-dimensional and consists of one TiPb9O11 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a square pyramidal geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on W43N38 by Materials Project

W43N38 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one W43N38 sheet oriented in the (2, 0, -1) direction. there are forty-three inequivalent W sites. In the first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.29 Å. In the second W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.15–2.22 Å. In the third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.05 Å) and two longer (2.18 Å) W–N bond lengths. In the fourth W site, W is bonded to six N atoms to form distorted edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.37 Å. In the fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.16 Å) and one longer (2.18 Å) W–N bond lengths. In the sixth W site, W is bonded to six N atoms to form distorted edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.98–2.38 Å. In the seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.12 Å) and one longer (2.16 Å) W–N bond lengths. In the eighth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.03–2.31 Å. In the ninth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the tenth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.15 Å) W–N bond lengths. In the eleventh W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.02–2.30 Å. In the twelfth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.99–2.33 Å. In the thirteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the fourteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the fifteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the sixteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the seventeenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the eighteenth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the nineteenth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the twentieth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.14 Å. In the twenty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.00–2.32 Å. In the twenty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-third W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.02–2.31 Å. In the twenty-fourth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.98–2.34 Å. In the twenty-fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-sixth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.09 Å) and two longer (2.15 Å) W–N bond lengths. In the twenty-seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) W–N bond lengths. In the twenty-eighth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.17 Å) and one longer (2.18 Å) W–N bond lengths. In the twenty-ninth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.13–2.23 Å. In the thirtieth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.30 Å. In the thirty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.15–2.22 Å. In the thirty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.09 Å) and two longer (2.18 Å) W–N bond lengths. In the thirty-third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) W–N bond lengths. In the thirty-fourth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.07–2.29 Å. In the thirty-fifth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.16 Å) and one longer (2.18 Å) W–N bond lengths. In the thirty-sixth W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.16 Å. In the thirty-seventh W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.16 Å) and two longer (2.17 Å) W–N bond lengths. In the thirty-eighth W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.16–2.21 Å. In the thirty-ninth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.10 Å) and two longer (2.14 Å) W–N bond lengths. In the fortieth W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.15 Å) and one longer (2.17 Å) W–N bond lengths. In the forty-first W site, W is bonded to six N atoms to form edge-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 2.13–2.20 Å. In the forty-second W site, W is bonded in a 3-coordinate geometry to three N atoms. All W–N bond lengths are 2.17 Å. In the forty-third W site, W is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.12 Å) and one longer (2.17 Å) W–N bond lengths. There are thirty-eight inequivalent N sites. In the first N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW4 trigonal pyramid, edges with six NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, an edgeedge with one NW5 trigonal bipyramid, and edges with two equivalent NW4 trigonal pyramids. In the third N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, edges with two equivalent NW5 trigonal bipyramids, and edges with two equivalent NW4 trigonal pyramids. In the fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW4 trigonal pyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW4 trigonal pyramid. In the fifth N site, N is bonded to four W atoms to form NW4 trigonal pyramids that share corners with three NW6 pentagonal pyramids, corners with two equivalent NW4 trigonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the sixth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the seventh N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the eighth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the ninth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the tenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the eleventh N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twelfth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the thirteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the fourteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the fifteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the sixteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the seventeenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the eighteenth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the nineteenth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twentieth N site, N is bonded to six W atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the twenty-first N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW5 trigonal bipyramid and edges with six NW6 pentagonal pyramids. In the twenty-third N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share edges with six NW6 pentagonal pyramids and edges with two equivalent NW5 trigonal bipyramids. In the twenty-fifth N site, N is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-sixth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with three NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW5 trigonal bipyramid. In the twenty-seventh N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the twenty-eighth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share edges with six NW6 pentagonal pyramids and edges with two equivalent NW5 trigonal bipyramids. In the twenty-ninth N site, N is bonded in a rectangular see-saw-like geometry to four W atoms. In the thirtieth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with three NW5 trigonal bipyramids, edges with six NW6 pentagonal pyramids, and an edgeedge with one NW5 trigonal bipyramid. In the thirty-first N site, N is bonded to five W atoms to form distorted NW5 trigonal bipyramids that share corners with three NW6 pentagonal pyramids, edges with three NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the thirty-second N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share a cornercorner with one NW6 pentagonal pyramid, edges with six NW6 pentagonal pyramids, and edges with two equivalent NW5 trigonal bipyramids. In the thirty-third N site, N is bonded in a rectangular see-saw-like geometry to four W atoms. In the thirty-fourth N site, N is bonded to six W atoms to form distorted NW6 pentagonal pyramids that share corners with two equivalent NW5 trigonal bipyramids, edges with eight NW6 pentagonal pyramids, and an edgeedge wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2S by Materials Project

Cu2S crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Cu2S sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.33 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to one S2- atom. The Cu–S bond length is 2.26 Å. In the fourth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–2.27 Å. In the seventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.23 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the ninth Cu1+ site, Cu1+ is bonded in a distorted bent 120 degrees geometry to two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a single-bond geometry to one S2- atom. The Cu–S bond length is 2.25 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There are one shorter (2.17 Å) and one longer (2.19 Å) Cu–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu1+ and one S2- atom. In the fourth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH2O by Materials Project

SiH2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one SiH2O sheet oriented in the (0, 0, 1) direction. Si4+ is bonded to three equivalent H1- and one O2- atom to form distorted corner-sharing SiH3O trigonal pyramids. There is one shorter (1.73 Å) and two longer (1.99 Å) Si–H bond length. The Si–O bond length is 1.69 Å. 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 0.98 Å. In the second H1- site, H1- is bonded in a distorted trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO5 by Materials Project

Na2CO5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Na2CO5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.69 Å. In the second Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.23 Å) and one longer (2.31 Å) Na–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPF3 by Materials Project

InPF3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three InPF3 sheets oriented in the (0, 0, 1) direction. In is bonded in a 3-coordinate geometry to three equivalent F atoms. All In–F bond lengths are 2.65 Å. P is bonded in a trigonal planar geometry to three equivalent F atoms. All P–F bond lengths are 1.84 Å. F is bonded in a distorted bent 120 degrees geometry to one In and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3IrS8 by Materials Project

Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Nb4+ and one Ir4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on LiPrS2 by Materials Project

LiPrS2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two LiPrS2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.79–2.89 Å. Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Pr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPS3 by Materials Project

MgPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPS3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.64 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbCl6 by Materials Project

KNbCl6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.76 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.26–3.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.42 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Nb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgClO2 by Materials Project

AgO2Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (-1, 1, 0) direction. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a square co-planar geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.10–2.18 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.90 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ag and one Cl atom. The O–Cl bond length is 1.91 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a linear geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPS3 by Materials Project

NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3SI by Materials Project

Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (0, 0, 1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, two equivalent S2-, and two equivalent I1- atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–2.97 Å. There are one shorter (2.56 Å) and one longer (2.67 Å) Ag–S bond lengths. There are one shorter (3.05 Å) and one longer (3.81 Å) Ag–I bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one S2-, and two equivalent I1- atoms. The Ag–S bond length is 2.66 Å. There are one shorter (2.78 Å) and one longer (2.81 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded to two equivalent S2- and two equivalent I1- atoms to form distorted corner-sharing AgS2I2 tetrahedra. There are one shorter (2.70 Å) and one longer (2.74 Å) Ag–S bond lengths. There are one shorter (2.86 Å) and one longer (2.87 Å) Ag–I bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ag–S bond lengths. There are one shorter (2.98 Å) and one longer (3.03 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one Ag1+ and three S2- atoms. There are two shorter (2.58 Å) and one longer (2.66 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Ag1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5NO5 by Materials Project

Rb5NO5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Rb5NO5 sheet oriented in the (0, 0, 1) direction. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.29 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.63 Å. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Rb1+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to five Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHS by Materials Project

RbSH crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two RbSH sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+ atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Rb–H bond lengths. H1+ is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent S2- atoms. Both H–S bond lengths are 1.69 Å. S2- is bonded in a distorted linear geometry to two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O5 by Materials Project

Ta2O5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta2O5 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.73–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPS3 by Materials Project

CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.

36 MATERIALS SCIENCE↗