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DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of six TiO sheets oriented in the (0, 0, 1) direction. In two of the TiO sheets, there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.09 Å) and one longer (2.32 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Ti2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti2+ atoms. In four of the TiO sheets, Ti2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4P8S29 by Materials Project

Ti4P8S29 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Ti4P8S29 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.55 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. In the third Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. In the fourth Ti+3.50+ site, Ti+3.50+ is bonded to six S+1.86- atoms to form distorted TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.53 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.37 Å. In the fourth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. All P–S bond lengths are 2.05 Å. In the fifth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.00–2.25 Å. In the seventh P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the eighth P5+ site, P5+ is bonded to four S+1.86- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are twenty-nine inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the tenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the thirteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fourteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 3-coordinate geometry to two P5+ and one S+1.86- atom. The S–S bond length is 1.92 Å. In the eighteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the nineteenth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twentieth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to one S+1.86- atom. In the twenty-first S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-second S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-third S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fifth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-seventh S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom. In the twenty-ninth S+1.86- site, S+1.86- is bonded in an L-shaped geometry to one Ti+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 1, 0) direction. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.88 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.01 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.07 Å. In the fourth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.88 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.11 Å. In the sixth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.12 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.39 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.32 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.72 Å. In the fourth Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.32 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.46 Å. In the sixth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.58 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.61 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.53 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.62 Å. In the tenth Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.57 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.74 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.52 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the third F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with two FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the tenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the eleventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with seven FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and three Sn2+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the nineteenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twentieth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-first F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the twenty-fifth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FK3Sn tetrahedra. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-ninth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.96 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.42 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.41 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form a mixture of distorted edge and corner-sharing FKSn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.71–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.16 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.50 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.05–2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.22 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.57–3.00 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.85 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.40 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.13–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the sixth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on KSn2F5 by Materials Project

KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.81 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.09 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.21 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.19 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.86 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.25 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.03–2.38 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra and a cornercorner with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with four FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FKSn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2TeBr2O3 by Materials Project

Co2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Co2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. The Co–Br bond length is 2.62 Å. In the second Co2+ site, Co2+ is bonded in a distorted tetrahedral geometry to two O2- and two Br1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Co–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Co2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2WO8 by Materials Project

WP2O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two WP2O8 sheets oriented in the (1, 0, 0) direction. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.18 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 WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPO4 by Materials Project

CrPO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CrPO4 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH3CN4O by Materials Project

NaCN4H3O crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one NaCN4H3O sheet oriented in the (1, 0, 0) direction. Na1+ is bonded to four equivalent N+1.50- and two equivalent O2- atoms to form face-sharing NaN4O2 octahedra. All Na–N bond lengths are 2.59 Å. Both Na–O bond lengths are 2.40 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N+1.50- and one H1+ atom. Both C–N bond lengths are 1.34 Å. The C–H bond length is 1.09 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) N–N bond length. In the second N+1.50- site, N+1.50- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C4+, and one N+1.50- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two H2SO4 sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSe by Materials Project

SnSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 5-coordinate geometry to three equivalent Se2- atoms. There are one shorter (2.78 Å) and two longer (2.84 Å) Sn–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH2SeO4 by Materials Project

CdH2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CdH2SeO4 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cd–O bond distances ranging from 2.30–2.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHC2O3 by Materials Project

SnC2HO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnC2HO3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.47 Å. In the second Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.58 Å) Sn–O bond lengths. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C+0.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl2P2H8O12F by Materials Project

KAl2P2H8O12F crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one KAl2P2H8O12F sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.30 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. The Al–F bond length is 1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 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 one O2- atom. The H–O bond length is 1.00 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4H7SO11 by Materials Project

Cu4H7SO11 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Cu4H7SO11 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.11 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.56 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.25 Å. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Cu–H bond length is 2.23 Å. There are a spread of Cu–O bond distances ranging from 1.87–2.02 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cu+2.25+ and 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu+2.25+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu+2.25+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Cu+2.25+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S6+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2S3 by Materials Project

Al2S3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al5S9 sheet oriented in the (0, 0, 1) direction and one Al7S9 sheet oriented in the (0, 0, 1) direction. In the Al5S9 sheet, there are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.31–2.64 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form distorted corner-sharing AlS4 trigonal pyramids. There are a spread of Al–S bond distances ranging from 2.21–2.50 Å. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to four S2- atoms to form distorted corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.41 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Al3+ and one S2- atom. The S–S bond length is 2.11 Å. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Al3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Al3+ and one S2- atom. The S–S bond length is 2.12 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ and one S2- atom. In the Al7S9 sheet, there are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.18–2.34 Å. In the second Al3+ site, Al3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.31 Å) Al–S bond lengths. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.31 Å. In the fourth Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.45–2.87 Å. In the fifth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.31 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Al–S bond lengths. In the seventh Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.17–2.25 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Al3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeSe by Materials Project

GeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two GeSe sheets oriented in the (0, 0, 1) direction. Ge2+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are one shorter (2.59 Å) and two longer (2.61 Å) Ge–Se bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NO4 by Materials Project

K5NO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K5NO4 sheet oriented in the (0, 0, 1) direction. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a single-bond geometry to one O2- atom. The K–O bond length is 2.50 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.65 Å) and one longer (2.66 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted corner-sharing KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.59–2.85 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. N3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.34–1.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded to three K1+ and one N3+ atom to form distorted OK3N trigonal pyramids that share a cornercorner with one OK5 trigonal bipyramid and corners with two equivalent OK3N trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded to five K1+ atoms to form distorted OK5 trigonal bipyramids that share corners with two equivalent OK5 trigonal bipyramids and a cornercorner with one OK3N trigonal pyramid.

36 MATERIALS SCIENCE↗